9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole

C48H40N2 — CID 134390783

IUPAC9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
SMILESC1=CC(C2=CCCC=C2)CC(n2c3ccccc3c3ccc(C4C=CC5c6ccccc6N(c6cccc(-c7ccccc7)c6)C5C4)cc32)=C1
InChIInChI=1S/C48H40N2/c1-3-13-33(14-4-1)35-17-11-19-39(29-35)49-45-23-9-7-21-41(45)43-27-25-37(31-47(43)49)38-26-28-44-42-22-8-10-24-46(42)50(48(44)32-38)40-20-12-18-36(30-40)34-15-5-2-6-16-34/h1,3-5,7-29,32,36-37,43,47H,2,6,30-31H2
InChIKeyXBPOOJCQOUZAKE-UHFFFAOYSA-N
MW644.86 g/mol
LogP12.50
Rot. Bonds5

About 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole

9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole (PubChem CID 134390783) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole.

Molecular Properties

Compound Name9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
PubChem CID134390783
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Name9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
SMILESC1=CC(C2=CCCC=C2)CC(n2c3ccccc3c3ccc(C4C=CC5c6ccccc6N(c6cccc(-c7ccccc7)c6)C5C4)cc32)=C1
InChIInChI=1S/C48H40N2/c1-3-13-33(14-4-1)35-17-11-19-39(29-35)49-45-23-9-7-21-41(45)43-27-25-37(31-47(43)49)38-26-28-44-42-22-8-10-24-46(42)50(48(44)32-38)40-20-12-18-36(30-40)34-15-5-2-6-16-34/h1,3-5,7-29,32,36-37,43,47H,2,6,30-31H2
InChIKeyXBPOOJCQOUZAKE-UHFFFAOYSA-N
XLogP12.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole
CID 154974976
9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)-4a,9a-dihydrocarbazol-2-yl]carbazole
CID 168748236
2-[(2R)-9-phenyl-1,2-dihydrocarbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 118189717
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080
5-[5-(2,6-diphenyl-4-pyridinyl)cyclohexa-1,3-dien-1-yl]-7-phenylindolo[2,3-b]carbazole
CID 70912465
4-(5-carbazol-9-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
CID 167211262
N-phenyl-18-(3-phenylphenyl)-N-(4-phenylphenyl)-18-azatetracyclo[9.7.0.03,8.012,17]octadeca-3(8),6,9,12,14,16-hexaen-5-amine
CID 167247138
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole
CID 87278969
9-(1,8a-dihydronaphthalen-2-yl)-3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126589944
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 139438644
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677

Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole?
The IUPAC name of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole (CID 134390783) is 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole.
What is the SMILES notation for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole?
The canonical SMILES for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole is C1=CC(C2=CCCC=C2)CC(n2c3ccccc3c3ccc(C4C=CC5c6ccccc6N(c6cccc(-c7ccccc7)c6)C5C4)cc32)=C1.
What is the InChIKey of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole?
The InChIKey is XBPOOJCQOUZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-3-13-33(14-4-1)35-17-11-19-39(29-35)49-45-23-9-7-21-41(45)43-27-25-37(31-47(43)49)38-26-28-44-42-22-8-10-24-46(42)50(48(44)32-38)40-20-12-18-36(30-40)34-15-5-2-6-16-34/h1,3-5,7-29,32,36-37,43,47H,2,6,30-31H2.
What are the key properties of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole?
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole has a molecular weight of 644.86 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole is sourced from PubChem (CID 134390783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).