1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine

C34H29BrN2O — CID 155392996

IUPAC1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine
SMILESC=C/C=C\C=C(/C)N(C1=CCOc2ccccc21)c1cccc(N(c2ccccc2)c2ccccc2Br)c1
InChIInChI=1S/C34H29BrN2O/c1-3-4-6-14-26(2)36(32-23-24-38-34-22-12-9-19-30(32)34)28-17-13-18-29(25-28)37(27-15-7-5-8-16-27)33-21-11-10-20-31(33)35/h3-23,25H,1,24H2,2H3/b6-4-,26-14+
InChIKeyNALKNKYLKCNUJV-SHQBMOMXSA-N
MW561.52 g/mol
LogP9.80
Rot. Bonds8

About 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine

1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine (PubChem CID 155392996) has the molecular formula C34H29BrN2O and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine
PubChem CID155392996
Molecular FormulaC34H29BrN2O
Molecular Weight561.52 g/mol
Exact Mass560.15
IUPAC Name1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine
SMILESC=C/C=C\C=C(/C)N(C1=CCOc2ccccc21)c1cccc(N(c2ccccc2)c2ccccc2Br)c1
InChIInChI=1S/C34H29BrN2O/c1-3-4-6-14-26(2)36(32-23-24-38-34-22-12-9-19-30(32)34)28-17-13-18-29(25-28)37(27-15-7-5-8-16-27)33-21-11-10-20-31(33)35/h3-23,25H,1,24H2,2H3/b6-4-,26-14+
InChIKeyNALKNKYLKCNUJV-SHQBMOMXSA-N
XLogP9.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 155392958
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
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N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
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N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
2-bromo-N-(4-methylphenyl)-N-phenylaniline
CID 138413970
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine
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7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine
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N-(2-bromophenyl)-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine
CID 170929734
5-[7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5,6,8-triphenylnaphthalen-2-yl]-N-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 167172367
N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine
CID 166990122
1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 139317859

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine (CID 155392996) is 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine is C=C/C=C\C=C(/C)N(C1=CCOc2ccccc21)c1cccc(N(c2ccccc2)c2ccccc2Br)c1.
What is the InChIKey of 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine?
The InChIKey is NALKNKYLKCNUJV-SHQBMOMXSA-N. The full InChI is InChI=1S/C34H29BrN2O/c1-3-4-6-14-26(2)36(32-23-24-38-34-22-12-9-19-30(32)34)28-17-13-18-29(25-28)37(27-15-7-5-8-16-27)33-21-11-10-20-31(33)35/h3-23,25H,1,24H2,2H3/b6-4-,26-14+.
What are the key properties of 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine?
1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine has a molecular weight of 561.52 g/mol, XLogP of 9.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 155392996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).