2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline

C40H37N3 — CID 118930721

IUPAC2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline
SMILESCC1C=C(C2=CNC3C=CC=CC3C2)C=C(c2cc(-c3ccc(Nc4ccccc4)c(-c4ccccc4)c3)ccc2N)C1
InChIInChI=1S/C40H37N3/c1-27-20-32(34-22-31-12-8-9-15-39(31)42-26-34)23-33(21-27)36-24-29(16-18-38(36)41)30-17-19-40(43-35-13-6-3-7-14-35)37(25-30)28-10-4-2-5-11-28/h2-20,23-27,31,39,42-43H,21-22,41H2,1H3
InChIKeyGMFZGXQLOWNLLL-UHFFFAOYSA-N
MW559.76 g/mol
LogP9.68
Rot. Bonds6

About 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline

2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline (PubChem CID 118930721) has the molecular formula C40H37N3 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline
PubChem CID118930721
Molecular FormulaC40H37N3
Molecular Weight559.76 g/mol
Exact Mass559.30
IUPAC Name2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline
SMILESCC1C=C(C2=CNC3C=CC=CC3C2)C=C(c2cc(-c3ccc(Nc4ccccc4)c(-c4ccccc4)c3)ccc2N)C1
InChIInChI=1S/C40H37N3/c1-27-20-32(34-22-31-12-8-9-15-39(31)42-26-34)23-33(21-27)36-24-29(16-18-38(36)41)30-17-19-40(43-35-13-6-3-7-14-35)37(25-30)28-10-4-2-5-11-28/h2-20,23-27,31,39,42-43H,21-22,41H2,1H3
InChIKeyGMFZGXQLOWNLLL-UHFFFAOYSA-N
XLogP9.68
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,2-diphenyl-4-[3-phenyl-4-[4-(4-phenylphenyl)anilino]phenyl]aniline
CID 121262444
(2S)-1-(2-aminophenyl)-N-[4-[(3S)-3-methyl-5-phenylcyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)phenyl]-3-phenylaziridin-2-amine
CID 121356848
3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
CID 118895769
2,4-diphenyl-N-(3-phenylphenyl)aniline
CID 90153748
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
4-[4-(3,5-diphenylanilino)-3-phenylphenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 118907736
4-[4-[2-(9,9-dimethylfluoren-2-yl)anilino]phenyl]-2-phenylaniline
CID 118682439
4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
CID 121355858
3-N,4,6-triphenylbenzene-1,3-diamine
CID 118930756
4-[6-methyl-9-(4-phenylphenyl)-5,6-dihydrocarbazol-3-yl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 118686849
2-phenyl-N-(4-phenylphenyl)-4-(3,4,5-triphenylphenyl)aniline
CID 155123182
4-phenyl-2-(4-phenylphenyl)aniline
CID 153492708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline?
The IUPAC name of 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline (CID 118930721) is 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline.
What is the SMILES notation for 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline?
The canonical SMILES for 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline is CC1C=C(C2=CNC3C=CC=CC3C2)C=C(c2cc(-c3ccc(Nc4ccccc4)c(-c4ccccc4)c3)ccc2N)C1.
What is the InChIKey of 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline?
The InChIKey is GMFZGXQLOWNLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3/c1-27-20-32(34-22-31-12-8-9-15-39(31)42-26-34)23-33(21-27)36-24-29(16-18-38(36)41)30-17-19-40(43-35-13-6-3-7-14-35)37(25-30)28-10-4-2-5-11-28/h2-20,23-27,31,39,42-43H,21-22,41H2,1H3.
What are the key properties of 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline?
2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline has a molecular weight of 559.76 g/mol, XLogP of 9.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4,4a,8a-tetrahydroquinolin-3-yl)-5-methylcyclohexa-1,3-dien-1-yl]-4-(4-anilino-3-phenylphenyl)aniline is sourced from PubChem (CID 118930721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).