9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine

C42H35N3 — CID 70973422

IUPAC9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine
SMILESC1=CCC(n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4N5C4=CCCC=C4)ccc32)C=C1
InChIInChI=1S/C42H35N3/c1-4-14-30(15-5-1)43(33-24-26-41-37(28-33)35-20-10-12-22-39(35)44(41)31-16-6-2-7-17-31)34-25-27-42-38(29-34)36-21-11-13-23-40(36)45(42)32-18-8-3-9-19-32/h1-2,4-8,10-16,18-29,31,36,40H,3,9,17H2
InChIKeyUEWQAPBAWDQOPK-UHFFFAOYSA-N
MW581.76 g/mol
LogP10.95
Rot. Bonds5

About 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine

9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine (PubChem CID 70973422) has the molecular formula C42H35N3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine.

Molecular Properties

Compound Name9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine
PubChem CID70973422
Molecular FormulaC42H35N3
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC Name9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine
SMILESC1=CCC(n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4N5C4=CCCC=C4)ccc32)C=C1
InChIInChI=1S/C42H35N3/c1-4-14-30(15-5-1)43(33-24-26-41-37(28-33)35-20-10-12-22-39(35)44(41)31-16-6-2-7-17-31)34-25-27-42-38(29-34)36-21-11-13-23-40(36)45(42)32-18-8-3-9-19-32/h1-2,4-8,10-16,18-29,31,36,40H,3,9,17H2
InChIKeyUEWQAPBAWDQOPK-UHFFFAOYSA-N
XLogP10.95
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
CID 163446293
1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 89059839
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 163904965
N-[4-[9,9-dimethyl-7-(4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino)fluoren-2-yl]phenyl]-9-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 137443923
9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenylcarbazol-2-amine
CID 152968565
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)amino]phenyl]phenyl]-9-phenylcarbazol-3-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 165019490
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66837991
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167194945

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine?
The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine (CID 70973422) is 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine.
What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine?
The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine is C1=CCC(n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4N5C4=CCCC=C4)ccc32)C=C1.
What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine?
The InChIKey is UEWQAPBAWDQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3/c1-4-14-30(15-5-1)43(33-24-26-41-37(28-33)35-20-10-12-22-39(35)44(41)31-16-6-2-7-17-31)34-25-27-42-38(29-34)36-21-11-13-23-40(36)45(42)32-18-8-3-9-19-32/h1-2,4-8,10-16,18-29,31,36,40H,3,9,17H2.
What are the key properties of 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine?
9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine has a molecular weight of 581.76 g/mol, XLogP of 10.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine is sourced from PubChem (CID 70973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).