3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline

C42H42N2 — CID 131993947

IUPAC3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline
SMILESCC1=CCCC(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)=C1
InChIInChI=1S/C42H42N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-9,11-17,19-28H,10,18H2,1-6H3
InChIKeySQMBBHKOKFCVNY-UHFFFAOYSA-N
MW574.81 g/mol
LogP12.13
Rot. Bonds7

About 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline

3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline (PubChem CID 131993947) has the molecular formula C42H42N2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline.

Molecular Properties

Compound Name3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline
PubChem CID131993947
Molecular FormulaC42H42N2
Molecular Weight574.81 g/mol
Exact Mass574.33
IUPAC Name3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline
SMILESCC1=CCCC(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)=C1
InChIInChI=1S/C42H42N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-9,11-17,19-28H,10,18H2,1-6H3
InChIKeySQMBBHKOKFCVNY-UHFFFAOYSA-N
XLogP12.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 20562854
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
N-[4-[4-(N-[4-[4-[N-cyclohexa-1,3-dien-1-yl-4-[4-(3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl]phenyl]-3-methyl-N-(3-methylcyclohexa-2,4-dien-1-yl)aniline
CID 154936997
N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
CID 67816568
3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
CID 70917236
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 89122821
6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 146526365
4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 145380915
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 118860987
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline?
The IUPAC name of 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline (CID 131993947) is 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline.
What is the SMILES notation for 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline?
The canonical SMILES for 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline is CC1=CCCC(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)=C1.
What is the InChIKey of 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline?
The InChIKey is SQMBBHKOKFCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-9,11-17,19-28H,10,18H2,1-6H3.
What are the key properties of 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline?
3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline has a molecular weight of 574.81 g/mol, XLogP of 12.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline is sourced from PubChem (CID 131993947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).