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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C₅₀H₃₇BrN₄

Canonical SMILES:
Brc1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C

InChI:
InChI=1S/C50H37BrN4/c1-49(2)37-13-5-9-17-43(37)54(44-18-10-6-14-38(44)49)31-22-24-33-35(28-31)36-29-32(23-25-34(36)48-47(33)52-41-26-21-30(51)27-42(41)53-48)55-45-19-11-7-15-39(45)50(3,4)40-16-8-12-20-46(40)55/h5-29H,1-4H3

InChIKey:
YAWJSPVIHVBBHI-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2024-11-25

heteronuclear single quantum coherence (HSQC)

Author: Jason Hofmann¹

1. Institute of Organic Chemistry, Karlsruher Institute of Technology, Germany

Analysis DOI:

Analysis ID:

Content:

Datasets

Formula: C50H37BrN4

Canonical SMILES: Brc1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C

InChI: InChI=1S/C50H37BrN4/c1-49(2)37-13-5-9-17-43(37)54(44-18-10-6-14-38(44)49)31-22-24-33-35(28-31)36-29-32(23-25-34(36)48-47(33)52-41-26-21-30(51)27-42(41)53-48)55-45-19-11-7-15-39(45)50(3,4)40-16-8-12-20-46(40)55/h5-29H,1-4H3

InChIKey: YAWJSPVIHVBBHI-UHFFFAOYSA-N