9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole

C72H78N2 — CID 138625861

IUPAC9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole
SMILESC1=CC(C2=CC(C3CC=CCC3)CC(C3=CCC(n4c5c(c6cc(C7=CCC8C(C7)C7CCC=CC7N8C7C=CC(c8cc(C9=CCCC=C9)cc(C9CCCCC9)c8)=CC7)ccc64)CCC=C5)C=C3)=C2)=CCC1
InChIInChI=1S/C72H78N2/c1-5-17-49(18-6-1)57-41-58(50-19-7-2-8-20-50)44-61(43-57)53-29-35-63(36-30-53)73-69-27-15-13-25-65(69)67-47-55(33-39-71(67)73)56-34-40-72-68(48-56)66-26-14-16-28-70(66)74(72)64-37-31-54(32-38-64)62-45-59(51-21-9-3-10-22-51)42-60(46-62)52-23-11-4-12-24-52/h1,5,7,9,15-16,19-22,27-35,37,39,41-42,44-47,49,52,57,63-64,66,68,70,72H,2-4,6,8,10-14,17-18,23-26,36,38,40,43,48H2
InChIKeyAFFHSOHYURHIRL-UHFFFAOYSA-N
MW971.43 g/mol
LogP18.54
Rot. Bonds9

About 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole

9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole (PubChem CID 138625861) has the molecular formula C72H78N2 and a molecular weight of 971.43 g/mol. Its IUPAC name is 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole
PubChem CID138625861
Molecular FormulaC72H78N2
Molecular Weight971.43 g/mol
Exact Mass970.62
IUPAC Name9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole
SMILESC1=CC(C2=CC(C3CC=CCC3)CC(C3=CCC(n4c5c(c6cc(C7=CCC8C(C7)C7CCC=CC7N8C7C=CC(c8cc(C9=CCCC=C9)cc(C9CCCCC9)c8)=CC7)ccc64)CCC=C5)C=C3)=C2)=CCC1
InChIInChI=1S/C72H78N2/c1-5-17-49(18-6-1)57-41-58(50-19-7-2-8-20-50)44-61(43-57)53-29-35-63(36-30-53)73-69-27-15-13-25-65(69)67-47-55(33-39-71(67)73)56-34-40-72-68(48-56)66-26-14-16-28-70(66)74(72)64-37-31-54(32-38-64)62-45-59(51-21-9-3-10-22-51)42-60(46-62)52-23-11-4-12-24-52/h1,5,7,9,15-16,19-22,27-35,37,39,41-42,44-47,49,52,57,63-64,66,68,70,72H,2-4,6,8,10-14,17-18,23-26,36,38,40,43,48H2
InChIKeyAFFHSOHYURHIRL-UHFFFAOYSA-N
XLogP18.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.43
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylaniline
CID 142614805
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
6-bromo-3-cyclohexa-1,5-dien-1-yl-9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3,4-dihydrocarbazole
CID 163799404
4-[4-(3-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 166953662
N-cyclohexa-2,4-dien-1-yl-N-(6-methylcyclohexen-1-yl)-4-[4-(3,4,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine
CID 170096068
2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
CID 146266759
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole
CID 163851609
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 166953660
1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 89066390
3-[7-[4-[5-(9-cyclohex-3-en-1-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129076064

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole (CID 138625861) is 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole is C1=CC(C2=CC(C3CC=CCC3)CC(C3=CCC(n4c5c(c6cc(C7=CCC8C(C7)C7CCC=CC7N8C7C=CC(c8cc(C9=CCCC=C9)cc(C9CCCCC9)c8)=CC7)ccc64)CCC=C5)C=C3)=C2)=CCC1.
What is the InChIKey of 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole?
The InChIKey is AFFHSOHYURHIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78N2/c1-5-17-49(18-6-1)57-41-58(50-19-7-2-8-20-50)44-61(43-57)53-29-35-63(36-30-53)73-69-27-15-13-25-65(69)67-47-55(33-39-71(67)73)56-34-40-72-68(48-56)66-26-14-16-28-70(66)74(72)64-37-31-54(32-38-64)62-45-59(51-21-9-3-10-22-51)42-60(46-62)52-23-11-4-12-24-52/h1,5,7,9,15-16,19-22,27-35,37,39,41-42,44-47,49,52,57,63-64,66,68,70,72H,2-4,6,8,10-14,17-18,23-26,36,38,40,43,48H2.
What are the key properties of 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole?
9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole has a molecular weight of 971.43 g/mol, XLogP of 18.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 138625861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).