N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline

C39H36N2 — CID 70848618

IUPACN,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
SMILESCc1ccc(N(C)C2=CC(C)C(c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C=C2)cc1
InChIInChI=1S/C39H36N2/c1-29-14-20-34(21-15-29)40(3)38-26-27-39(30(2)28-38)33-18-24-37(25-19-33)41(35-12-8-5-9-13-35)36-22-16-32(17-23-36)31-10-6-4-7-11-31/h4-28,30,39H,1-3H3
InChIKeyLSULYIACMPGOIP-UHFFFAOYSA-N
MW532.73 g/mol
LogP10.44
Rot. Bonds7

About N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline

N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 70848618) has the molecular formula C39H36N2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound NameN,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
PubChem CID70848618
Molecular FormulaC39H36N2
Molecular Weight532.73 g/mol
Exact Mass532.29
IUPAC NameN,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
SMILESCc1ccc(N(C)C2=CC(C)C(c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C=C2)cc1
InChIInChI=1S/C39H36N2/c1-29-14-20-34(21-15-29)40(3)38-26-27-39(30(2)28-38)33-18-24-37(25-19-33)41(35-12-8-5-9-13-35)36-22-16-32(17-23-36)31-10-6-4-7-11-31/h4-28,30,39H,1-3H3
InChIKeyLSULYIACMPGOIP-UHFFFAOYSA-N
XLogP10.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine
CID 88987275
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline
CID 70807022
N-methyl-N-phenylaniline;1-methyl-4-(4-phenylphenyl)benzene;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene
CID 157193805
N-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 143685330
N-methyl-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine;toluene
CID 144622736

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline (CID 70848618) is N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline is Cc1ccc(N(C)C2=CC(C)C(c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)C=C2)cc1.
What is the InChIKey of N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is LSULYIACMPGOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2/c1-29-14-20-34(21-15-29)40(3)38-26-27-39(30(2)28-38)33-18-24-37(25-19-33)41(35-12-8-5-9-13-35)36-22-16-32(17-23-36)31-10-6-4-7-11-31/h4-28,30,39H,1-3H3.
What are the key properties of N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline?
N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 532.73 g/mol, XLogP of 10.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 70848618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).