4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline

C52H42N2 — CID 163675147

IUPAC4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline
SMILESC1=CCCC(c2ccc(N3c4ccccc4C4C=C(c5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7CCC=C8)cc6)cc5)C=CC43)cc2)=C1
InChIInChI=1S/C52H42N2/c1-3-12-37(13-4-1)38-22-31-46(32-23-38)54-51-21-10-9-19-49(51)50-36-42(28-35-52(50)54)39-24-29-44(30-25-39)53(43-16-5-2-6-17-43)45-33-26-41(27-34-45)48-20-11-15-40-14-7-8-18-47(40)48/h1-3,5-7,9-12,14-17,19-36,50,52H,4,8,13,18H2
InChIKeyJGAMXJSCMLCWIK-UHFFFAOYSA-N
MW694.92 g/mol
LogP13.77
Rot. Bonds7

About 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline

4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline (PubChem CID 163675147) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline
PubChem CID163675147
Molecular FormulaC52H42N2
Molecular Weight694.92 g/mol
Exact Mass694.33
IUPAC Name4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline
SMILESC1=CCCC(c2ccc(N3c4ccccc4C4C=C(c5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7CCC=C8)cc6)cc5)C=CC43)cc2)=C1
InChIInChI=1S/C52H42N2/c1-3-12-37(13-4-1)38-22-31-46(32-23-38)54-51-21-10-9-19-49(51)50-36-42(28-35-52(50)54)39-24-29-44(30-25-39)53(43-16-5-2-6-17-43)45-33-26-41(27-34-45)48-20-11-15-40-14-7-8-18-47(40)48/h1-3,5-7,9-12,14-17,19-36,50,52H,4,8,13,18H2
InChIKeyJGAMXJSCMLCWIK-UHFFFAOYSA-N
XLogP13.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline?
The IUPAC name of 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline (CID 163675147) is 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline?
The canonical SMILES for 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline is C1=CCCC(c2ccc(N3c4ccccc4C4C=C(c5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7CCC=C8)cc6)cc5)C=CC43)cc2)=C1.
What is the InChIKey of 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline?
The InChIKey is JGAMXJSCMLCWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2/c1-3-12-37(13-4-1)38-22-31-46(32-23-38)54-51-21-10-9-19-49(51)50-36-42(28-35-52(50)54)39-24-29-44(30-25-39)53(43-16-5-2-6-17-43)45-33-26-41(27-34-45)48-20-11-15-40-14-7-8-18-47(40)48/h1-3,5-7,9-12,14-17,19-36,50,52H,4,8,13,18H2.
What are the key properties of 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline?
4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline has a molecular weight of 694.92 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-4a,9a-dihydrocarbazol-3-yl]-N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 163675147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).