N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline

C39H38N2 — CID 70807022

IUPACN-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline
SMILESCC1C=C(N(C)c2ccccc2)C=CC1C1=CC(C)C(N(c2ccccc2)c2cccc(-c3ccccc3)c2)C=C1
InChIInChI=1S/C39H38N2/c1-29-27-36(40(3)34-17-9-5-10-18-34)23-24-38(29)33-22-25-39(30(2)26-33)41(35-19-11-6-12-20-35)37-21-13-16-32(28-37)31-14-7-4-8-15-31/h4-30,38-39H,1-3H3
InChIKeySMYIBGNKLORJDY-UHFFFAOYSA-N
MW534.75 g/mol
LogP9.84
Rot. Bonds7

About N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline

N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline (PubChem CID 70807022) has the molecular formula C39H38N2 and a molecular weight of 534.75 g/mol. Its IUPAC name is N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline.

Molecular Properties

Compound NameN-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline
PubChem CID70807022
Molecular FormulaC39H38N2
Molecular Weight534.75 g/mol
Exact Mass534.30
IUPAC NameN-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline
SMILESCC1C=C(N(C)c2ccccc2)C=CC1C1=CC(C)C(N(c2ccccc2)c2cccc(-c3ccccc3)c2)C=C1
InChIInChI=1S/C39H38N2/c1-29-27-36(40(3)34-17-9-5-10-18-34)23-24-38(29)33-22-25-39(30(2)26-33)41(35-19-11-6-12-20-35)37-21-13-16-32(28-37)31-14-7-4-8-15-31/h4-30,38-39H,1-3H3
InChIKeySMYIBGNKLORJDY-UHFFFAOYSA-N
XLogP9.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-dimethyl-4-N-naphthalen-1-yl-1-N-perylen-3-yl-4-N-(3-phenylphenyl)cyclohexa-1,5-diene-1,4-diamine
CID 88987374
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
N,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
CID 70848618
N-[4-[4-(dinaphthalen-2-ylamino)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]-N-methylphenanthren-9-amine
CID 89029123
1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 155275029
N-[4-[4-[(3,5-diphenylcyclohexa-1,3-dien-1-yl)-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-3,5-diphenylaniline
CID 155373428
N-methyl-3-naphthalen-2-yl-N-phenylaniline
CID 149001874
N-methyl-4-[3-(4-methylphenyl)phenyl]-N-phenylaniline
CID 58151391
ethane;ethene;N-methyl-N,3-diphenylaniline;prop-1-ene
CID 142288143
N-methyl-N-phenyl-3-(3-phenylphenyl)aniline;N-methyl-N-phenyl-3-(4-phenylphenyl)aniline;N-methyl-N-phenyl-4-(2-phenylphenyl)aniline;N-methyl-N-phenyl-4-(3-phenylphenyl)aniline
CID 158130832
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
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-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline?
The IUPAC name of 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) is N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline.
What is the SMILES notation for N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline?
The canonical SMILES for N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline is CC1C=C(N(C)c2ccccc2)C=CC1C1=CC(C)C(N(c2ccccc2)c2cccc(-c3ccccc3)c2)C=C1.
What is the InChIKey of N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline?
The InChIKey is SMYIBGNKLORJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2/c1-29-27-36(40(3)34-17-9-5-10-18-34)23-24-38(29)33-22-25-39(30(2)26-33)41(35-19-11-6-12-20-35)37-21-13-16-32(28-37)31-14-7-4-8-15-31/h4-30,38-39H,1-3H3.
What are the key properties of N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline?
N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline has a molecular weight of 534.75 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-4-[6-methyl-4-(N-methylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N,3-diphenylaniline is sourced from PubChem (CID 70807022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).