4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine

C31H28N2 — CID 118682443

IUPAC4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCC1CC(N(c2ccc(N)cc2)c2ccc(-c3ccccc3)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C31H28N2/c1-23-22-30(20-21-31(23)26-10-6-3-7-11-26)33(29-18-14-27(32)15-19-29)28-16-12-25(13-17-28)24-8-4-2-5-9-24/h2-21,23H,22,32H2,1H3
InChIKeyNCWKBOZDQWVGAD-UHFFFAOYSA-N
MW428.58 g/mol
LogP8.08
Rot. Bonds5

About 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 118682443) has the molecular formula C31H28N2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID118682443
Molecular FormulaC31H28N2
Molecular Weight428.58 g/mol
Exact Mass428.23
IUPAC Name4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCC1CC(N(c2ccc(N)cc2)c2ccc(-c3ccccc3)cc2)=CC=C1c1ccccc1
InChIInChI=1S/C31H28N2/c1-23-22-30(20-21-31(23)26-10-6-3-7-11-26)33(29-18-14-27(32)15-19-29)28-16-12-25(13-17-28)24-8-4-2-5-9-24/h2-21,23H,22,32H2,1H3
InChIKeyNCWKBOZDQWVGAD-UHFFFAOYSA-N
XLogP8.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-2-N,8-N,8-N-tris(4-phenylphenyl)dibenzofuran-2,8-diamine
CID 167215023
4-[4-(N-[4-(4-aminophenyl)phenyl]-4-phenylanilino)phenyl]aniline
CID 139760283
4-[4-(N-[4-[4-(N-[4-(4-aminophenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 22944349
4-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 18421146
N-(4-methylphenyl)-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-9-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-4a,9a-dihydrocarbazol-4-amine
CID 126727389
4-(4-aminophenyl)aniline;N,N-diphenylaniline
CID 67789837
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
N-(5-methyl-4-phenanthren-9-ylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167008154
N-(5-bromocyclohexa-1,3-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 155483685
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
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 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 118682443) is 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine is CC1CC(N(c2ccc(N)cc2)c2ccc(-c3ccccc3)cc2)=CC=C1c1ccccc1.
What is the InChIKey of 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is NCWKBOZDQWVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2/c1-23-22-30(20-21-31(23)26-10-6-3-7-11-26)33(29-18-14-27(32)15-19-29)28-16-12-25(13-17-28)24-8-4-2-5-9-24/h2-21,23H,22,32H2,1H3.
What are the key properties of 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine?
4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 428.58 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 118682443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).