2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline

C42H46BrN — CID 141426223

IUPAC2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline
SMILESCCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2ccccc2-c2cc(Br)ccc2-c2ccccc2)cc1
InChIInChI=1S/C42H46BrN/c1-3-5-7-10-16-33-22-27-37(28-23-33)44(38-29-24-34(25-30-38)17-11-8-6-4-2)42-21-15-14-20-40(42)41-32-36(43)26-31-39(41)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3
InChIKeyDYQZQPBMCFPBIK-UHFFFAOYSA-N
MW644.74 g/mol
LogP13.50
Rot. Bonds15

About 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline

2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline (PubChem CID 141426223) has the molecular formula C42H46BrN and a molecular weight of 644.74 g/mol. Its IUPAC name is 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline.

Molecular Properties

Compound Name2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline
PubChem CID141426223
Molecular FormulaC42H46BrN
Molecular Weight644.74 g/mol
Exact Mass643.28
IUPAC Name2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline
SMILESCCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2ccccc2-c2cc(Br)ccc2-c2ccccc2)cc1
InChIInChI=1S/C42H46BrN/c1-3-5-7-10-16-33-22-27-37(28-23-33)44(38-29-24-34(25-30-38)17-11-8-6-4-2)42-21-15-14-20-40(42)41-32-36(43)26-31-39(41)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3
InChIKeyDYQZQPBMCFPBIK-UHFFFAOYSA-N
XLogP13.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-butyl-N-(4-butylphenyl)-N-phenylaniline
CID 141426227
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-hexyl-N,N-diphenylaniline
CID 20525221
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
N-(4-bromophenyl)-N-[4-[[4-[N-(4-bromophenyl)-4-(4-hexylphenyl)anilino]phenyl]-diphenylsilyl]phenyl]-4-(4-hexylphenyl)aniline
CID 164836340
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519
1-pentadecyl-4-phenylbenzene
CID 57166115
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
1-bromo-4-dodecylbenzene
CID 15120506

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline?
The IUPAC name of 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline (CID 141426223) is 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline.
What is the SMILES notation for 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline?
The canonical SMILES for 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline is CCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2ccccc2-c2cc(Br)ccc2-c2ccccc2)cc1.
What is the InChIKey of 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline?
The InChIKey is DYQZQPBMCFPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46BrN/c1-3-5-7-10-16-33-22-27-37(28-23-33)44(38-29-24-34(25-30-38)17-11-8-6-4-2)42-21-15-14-20-40(42)41-32-36(43)26-31-39(41)35-18-12-9-13-19-35/h9,12-15,18-32H,3-8,10-11,16-17H2,1-2H3.
What are the key properties of 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline?
2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline has a molecular weight of 644.74 g/mol, XLogP of 13.50, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-phenylphenyl)-N,N-bis(4-hexylphenyl)aniline is sourced from PubChem (CID 141426223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).