1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole

C48H54N2 — CID 134390361

IUPAC1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(C2=CC(N3C4C=CC(C5=CC=CC6C7C=CC=CC7N(C7CC=C(C8C=CCCC8)CC7)C56)=CC4C4C=CCCC43)CC=C2)=C1
InChIInChI=1S/C48H54N2/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/h2-3,5,7-8,10-13,15,17,19-22,24-25,27,30-33,38-39,41-48H,1,4,6,9,14,16,18,23,26,28-29H2
InChIKeyBJHLZWNPMLRKDX-UHFFFAOYSA-N
MW658.97 g/mol
LogP10.39
Rot. Bonds5

About 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole

1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 134390361) has the molecular formula C48H54N2 and a molecular weight of 658.97 g/mol. Its IUPAC name is 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID134390361
Molecular FormulaC48H54N2
Molecular Weight658.97 g/mol
Exact Mass658.43
IUPAC Name1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCCC(C2=CC(N3C4C=CC(C5=CC=CC6C7C=CC=CC7N(C7CC=C(C8C=CCCC8)CC7)C56)=CC4C4C=CCCC43)CC=C2)=C1
InChIInChI=1S/C48H54N2/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/h2-3,5,7-8,10-13,15,17,19-22,24-25,27,30-33,38-39,41-48H,1,4,6,9,14,16,18,23,26,28-29H2
InChIKeyBJHLZWNPMLRKDX-UHFFFAOYSA-N
XLogP10.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole (CID 134390361) is 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole is C1=CCCC(C2=CC(N3C4C=CC(C5=CC=CC6C7C=CC=CC7N(C7CC=C(C8C=CCCC8)CC7)C56)=CC4C4C=CCCC43)CC=C2)=C1.
What is the InChIKey of 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is BJHLZWNPMLRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2/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/h2-3,5,7-8,10-13,15,17,19-22,24-25,27,30-33,38-39,41-48H,1,4,6,9,14,16,18,23,26,28-29H2.
What are the key properties of 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 658.97 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 134390361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).