N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline

C48H42N2 — CID 131995472

IUPACN-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
SMILESC1=CC(N(C2=CCCCC2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)=CCC1
InChIInChI=1S/C48H42N2/c1-5-13-43(14-6-1)49(44-15-7-2-8-16-44)47-33-29-41(30-34-47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42-31-35-48(36-32-42)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-2,5-9,13-19,21-36H,3-4,10-12,20H2
InChIKeyAOPHVQGXTRIIKG-UHFFFAOYSA-N
MW646.88 g/mol
LogP13.66
Rot. Bonds9

About N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline

N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline (PubChem CID 131995472) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
PubChem CID131995472
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
SMILESC1=CC(N(C2=CCCCC2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)=CCC1
InChIInChI=1S/C48H42N2/c1-5-13-43(14-6-1)49(44-15-7-2-8-16-44)47-33-29-41(30-34-47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42-31-35-48(36-32-42)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-2,5-9,13-19,21-36H,3-4,10-12,20H2
InChIKeyAOPHVQGXTRIIKG-UHFFFAOYSA-N
XLogP13.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
N-cyclohexa-1,5-dien-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 71051952
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
N-cyclohexa-1,3-dien-1-yl-N-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-amine
CID 163857292
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
4-[5-[4-[cyclohexen-1-yl(cyclopenta-1,2,4-trien-1-yl)amino]phenyl]-3-pyridinyl]-N,N-diphenylaniline
CID 155085328
N-cyclohexa-1,5-dien-1-yl-4-[13,13-dimethyl-10-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-N-phenylaniline
CID 70886323

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline (CID 131995472) is N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline is C1=CC(N(C2=CCCCC2)c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline?
The InChIKey is AOPHVQGXTRIIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2/c1-5-13-43(14-6-1)49(44-15-7-2-8-16-44)47-33-29-41(30-34-47)39-25-21-37(22-26-39)38-23-27-40(28-24-38)42-31-35-48(36-32-42)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-2,5-9,13-19,21-36H,3-4,10-12,20H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline?
N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline has a molecular weight of 646.88 g/mol, XLogP of 13.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 131995472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).