4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline

C40H33N3 — CID 155085328

IUPAC4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline
SMILESC1=CC=CC=1N(C1=CCCCC1)c1ccc(-c2cncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C40H33N3/c1-4-12-35(13-5-1)42(36-14-6-2-7-15-36)39-24-20-31(21-25-39)33-28-34(30-41-29-33)32-22-26-40(27-23-32)43(38-18-10-11-19-38)37-16-8-3-9-17-37/h1-2,4-7,10-16,18,20-30H,3,8-9,17H2
InChIKeyBHNOMDPRBQNCFO-UHFFFAOYSA-N
MW555.73 g/mol
LogP10.76
Rot. Bonds8

About 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline

4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline (PubChem CID 155085328) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline
PubChem CID155085328
Molecular FormulaC40H33N3
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline
SMILESC1=CC=CC=1N(C1=CCCCC1)c1ccc(-c2cncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C40H33N3/c1-4-12-35(13-5-1)42(36-14-6-2-7-15-36)39-24-20-31(21-25-39)33-28-34(30-41-29-33)32-22-26-40(27-23-32)43(38-18-10-11-19-38)37-16-8-3-9-17-37/h1-2,4-7,10-16,18,20-30H,3,8-9,17H2
InChIKeyBHNOMDPRBQNCFO-UHFFFAOYSA-N
XLogP10.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline with MolForge

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 131995472
N-cyclopenta-1,3-dien-1-yl-N-cyclopenta-1,2,4-trien-1-ylaniline
CID 134425987
N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine
CID 143800024
N-cyclopenta-1,2,4-trien-1-yl-3-methyl-N-phenylaniline
CID 134173102
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]cyclohexa-1,2,3,5-tetraen-1-amine
CID 155371747
N,N-diphenyl-4-[3-phenyl-5-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 121368277
4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 89044983
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline
CID 134393257
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
N,N-diphenyl-4-[4-(N-[4-[3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]aniline
CID 59566446

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline (CID 155085328) is 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline is C1=CC=CC=1N(C1=CCCCC1)c1ccc(-c2cncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline?
The InChIKey is BHNOMDPRBQNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3/c1-4-12-35(13-5-1)42(36-14-6-2-7-15-36)39-24-20-31(21-25-39)33-28-34(30-41-29-33)32-22-26-40(27-23-32)43(38-18-10-11-19-38)37-16-8-3-9-17-37/h1-2,4-7,10-16,18,20-30H,3,8-9,17H2.
What are the key properties of 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline?
4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline has a molecular weight of 555.73 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline is sourced from PubChem (CID 155085328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).