3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline

C38H36N2 — CID 89122821

IUPAC3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESCc1cccc(N(C2=CC=C(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)CC2)c2ccccc2)c1
InChIInChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-19,21,23,25,27-28H,20,22,24,26H2,1-2H3
InChIKeyUBNHHYLAXLSHMD-UHFFFAOYSA-N
MW520.72 g/mol
LogP10.49
Rot. Bonds7

About 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline

3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline (PubChem CID 89122821) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
PubChem CID89122821
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESCc1cccc(N(C2=CC=C(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)CC2)c2ccccc2)c1
InChIInChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-19,21,23,25,27-28H,20,22,24,26H2,1-2H3
InChIKeyUBNHHYLAXLSHMD-UHFFFAOYSA-N
XLogP10.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
CID 70917236
3-methyl-N-[4-[3-[4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dihydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 90898964
2-methyl-N-(3-methylphenyl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)naphthalen-1-amine
CID 144799042
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-methylaniline
CID 142315143
3-methoxy-N-[4-[4-[4-(N-(3-methoxyphenyl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163825477
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
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
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
N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The IUPAC name of 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) is 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The canonical SMILES for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline is Cc1cccc(N(C2=CC=C(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)CC2)c2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The InChIKey is UBNHHYLAXLSHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-19,21,23,25,27-28H,20,22,24,26H2,1-2H3.
What are the key properties of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline has a molecular weight of 520.72 g/mol, XLogP of 10.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 89122821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).