4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline

C52H40N2 — CID 89097009

IUPAC4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline
SMILESC1=CCCC(N(c2ccccc2)c2ccc(C3=CC=C4C=CC5=C(c6ccc(N(c7ccccc7)c7ccccc7)cc6)C=CC6=CC=C3C4C65)cc2)=C1
InChIInChI=1S/C52H40N2/c1-5-13-41(14-6-1)53(42-15-7-2-8-16-42)45-29-21-37(22-30-45)47-33-25-39-28-36-50-48(34-26-40-27-35-49(47)51(39)52(40)50)38-23-31-46(32-24-38)54(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1-11,13-19,21-36,51-52H,12,20H2
InChIKeyHAMAFTJRFQQLRJ-UHFFFAOYSA-N
MW692.91 g/mol
LogP13.54
Rot. Bonds8

About 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline

4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline (PubChem CID 89097009) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline
PubChem CID89097009
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline
SMILESC1=CCCC(N(c2ccccc2)c2ccc(C3=CC=C4C=CC5=C(c6ccc(N(c7ccccc7)c7ccccc7)cc6)C=CC6=CC=C3C4C65)cc2)=C1
InChIInChI=1S/C52H40N2/c1-5-13-41(14-6-1)53(42-15-7-2-8-16-42)45-29-21-37(22-30-45)47-33-25-39-28-36-50-48(34-26-40-27-35-49(47)51(39)52(40)50)38-23-31-46(32-24-38)54(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1-11,13-19,21-36,51-52H,12,20H2
InChIKeyHAMAFTJRFQQLRJ-UHFFFAOYSA-N
XLogP13.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
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
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283
N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
CID 155396357
4-[1-(1,2,8,8a-tetrahydronaphthalen-1-yl)ethyl]-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 70920041
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline (CID 89097009) is 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline is C1=CCCC(N(c2ccccc2)c2ccc(C3=CC=C4C=CC5=C(c6ccc(N(c7ccccc7)c7ccccc7)cc6)C=CC6=CC=C3C4C65)cc2)=C1.
What is the InChIKey of 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline?
The InChIKey is HAMAFTJRFQQLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2/c1-5-13-41(14-6-1)53(42-15-7-2-8-16-42)45-29-21-37(22-30-45)47-33-25-39-28-36-50-48(34-26-40-27-35-49(47)51(39)52(40)50)38-23-31-46(32-24-38)54(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1-11,13-19,21-36,51-52H,12,20H2.
What are the key properties of 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline?
4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline has a molecular weight of 692.91 g/mol, XLogP of 13.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89097009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).