9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole

C42H36N2 — CID 146564066

IUPAC9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
SMILESC1=CCCC(n2c3c(c4ccccc42)C=C(C2=CC4c5ccc(-c6ccccc6)cc5N(c5ccccc5)C4CC2)CC3)=C1
InChIInChI=1S/C42H36N2/c1-4-12-29(13-5-1)32-20-23-36-38-27-31(22-25-41(38)44(42(36)28-32)34-16-8-3-9-17-34)30-21-24-40-37(26-30)35-18-10-11-19-39(35)43(40)33-14-6-2-7-15-33/h1-6,8-14,16-20,23,26-28,38,41H,7,15,21-22,24-25H2
InChIKeyADRMMYGZRLKVTD-UHFFFAOYSA-N
MW568.76 g/mol
LogP10.85
Rot. Bonds4

About 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole

9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole (PubChem CID 146564066) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
PubChem CID146564066
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
SMILESC1=CCCC(n2c3c(c4ccccc42)C=C(C2=CC4c5ccc(-c6ccccc6)cc5N(c5ccccc5)C4CC2)CC3)=C1
InChIInChI=1S/C42H36N2/c1-4-12-29(13-5-1)32-20-23-36-38-27-31(22-25-41(38)44(42(36)28-32)34-16-8-3-9-17-34)30-21-24-40-37(26-30)35-18-10-11-19-39(35)43(40)33-14-6-2-7-15-33/h1-6,8-14,16-20,23,26-28,38,41H,7,15,21-22,24-25H2
InChIKeyADRMMYGZRLKVTD-UHFFFAOYSA-N
XLogP10.85
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
3-[9-(6-cyclohexa-1,3-dien-1-yl-9-phenyl-7,8-dihydrocarbazol-3-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 89431262
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-(9-phenyl-1,2-dihydrocarbazol-3-yl)carbazole
CID 163966480
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
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
3-[4-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 142356605
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[4-[9-(2-phenylphenyl)-1,2-dihydrocarbazol-3-yl]cyclohexa-1,3-dien-1-yl]carbazole
CID 139455669

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole (CID 146564066) is 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole is C1=CCCC(n2c3c(c4ccccc42)C=C(C2=CC4c5ccc(-c6ccccc6)cc5N(c5ccccc5)C4CC2)CC3)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole?
The InChIKey is ADRMMYGZRLKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-4-12-29(13-5-1)32-20-23-36-38-27-31(22-25-41(38)44(42(36)28-32)34-16-8-3-9-17-34)30-21-24-40-37(26-30)35-18-10-11-19-39(35)43(40)33-14-6-2-7-15-33/h1-6,8-14,16-20,23,26-28,38,41H,7,15,21-22,24-25H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole?
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole has a molecular weight of 568.76 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole is sourced from PubChem (CID 146564066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).