N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline

C38H31BrN2 — CID 23561838

IUPACN-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C38H31BrN2/c1-28-8-6-12-37(26-28)40(33-10-4-3-5-11-33)34-20-14-30(15-21-34)31-16-22-35(23-17-31)41(36-24-18-32(39)19-25-36)38-13-7-9-29(2)27-38/h3-27H,1-2H3
InChIKeyUVRHWAAPHOKPMO-UHFFFAOYSA-N
MW595.58 g/mol
LogP11.67
Rot. Bonds7

About N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline

N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline (PubChem CID 23561838) has the molecular formula C38H31BrN2 and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
PubChem CID23561838
Molecular FormulaC38H31BrN2
Molecular Weight595.58 g/mol
Exact Mass594.17
IUPAC NameN-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C38H31BrN2/c1-28-8-6-12-37(26-28)40(33-10-4-3-5-11-33)34-20-14-30(15-21-34)31-16-22-35(23-17-31)41(36-24-18-32(39)19-25-36)38-13-7-9-29(2)27-38/h3-27H,1-2H3
InChIKeyUVRHWAAPHOKPMO-UHFFFAOYSA-N
XLogP11.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline?
The IUPAC name of N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline (CID 23561838) is N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline?
The InChIKey is UVRHWAAPHOKPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BrN2/c1-28-8-6-12-37(26-28)40(33-10-4-3-5-11-33)34-20-14-30(15-21-34)31-16-22-35(23-17-31)41(36-24-18-32(39)19-25-36)38-13-7-9-29(2)27-38/h3-27H,1-2H3.
What are the key properties of N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline?
N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline has a molecular weight of 595.58 g/mol, XLogP of 11.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline is sourced from PubChem (CID 23561838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).