9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole

C48H48N2 — CID 134390631

IUPAC9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(c2cccc(N3C4CCC=CC4C4C=C(C5=CC=CC6C7C=CC=CC7N(c7ccc(C8C=CC=CC8)cc7)C56)CCC43)c2)=C1
InChIInChI=1S/C48H48N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h1-5,7-8,10-13,15,17-22,24-26,28-29,31-33,41-48H,6,9,14,16,23,27,30H2
InChIKeySUYJKWBHWUMMJP-UHFFFAOYSA-N
MW652.93 g/mol
LogP10.99
Rot. Bonds5

About 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole

9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 134390631) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID134390631
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(c2cccc(N3C4CCC=CC4C4C=C(C5=CC=CC6C7C=CC=CC7N(c7ccc(C8C=CC=CC8)cc7)C56)CCC43)c2)=C1
InChIInChI=1S/C48H48N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h1-5,7-8,10-13,15,17-22,24-26,28-29,31-33,41-48H,6,9,14,16,23,27,30H2
InChIKeySUYJKWBHWUMMJP-UHFFFAOYSA-N
XLogP10.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole 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

9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
CID 134390632
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
6-cyclohexa-1,3-dien-1-yl-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)-2,4-bis(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-1,3,5-triaza-2λ5,4λ5-diphosphacyclohexa-2,4,6-triene
CID 88887964
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
CID 142615272
5-[5-[7-[2-(1,2-dihydrophenanthren-3-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]naphthalen-2-yl]-3,4,4a,10,10a,11b-hexahydrobenzo[b]carbazol-11-yl]-4a,5a,11a,11b-tetrahydrobenzo[b]carbazole
CID 139569933
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
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
3-(4-bromophenyl)-9-(4-cyclohexa-2,4-dien-1-ylphenyl)carbazole
CID 123198502
11-(1,2,3,4,5,6,6a,7a,8,9,11a,11b-dodecahydrobenzo[c]carbazol-7-yl)-5-[4-[6-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-(4-cyclohex-2-en-1-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 153251742
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole (CID 134390631) is 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole is C1=CCCC(c2cccc(N3C4CCC=CC4C4C=C(C5=CC=CC6C7C=CC=CC7N(c7ccc(C8C=CC=CC8)cc7)C56)CCC43)c2)=C1.
What is the InChIKey of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is SUYJKWBHWUMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h1-5,7-8,10-13,15,17-22,24-26,28-29,31-33,41-48H,6,9,14,16,23,27,30H2.
What are the key properties of 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 652.93 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 134390631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).