3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole

C48H50N2 — CID 138625906

IUPAC3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole
SMILESC1=CC(c2cccc(N3C4C=CC(C5=CC6c7ccccc7N(C7CC=C(c8ccccc8)CC7)C6CC5)=CC4C4CCC=CC43)c2)CCC1
InChIInChI=1S/C48H50N2/c1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-45-20-9-7-18-41(45)43-31-37(24-28-47(43)49)38-25-29-48-44(32-38)42-19-8-10-21-46(42)50(48)40-17-11-16-36(30-40)34-14-5-2-6-15-34/h1,3-5,7,9-14,16-18,20-22,25,29-32,34,39,42-44,46-48H,2,6,8,15,19,23-24,26-28H2
InChIKeyCATNCWGWLTZSJT-UHFFFAOYSA-N
MW654.94 g/mol
LogP11.47
Rot. Bonds5

About 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole

3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole (PubChem CID 138625906) has the molecular formula C48H50N2 and a molecular weight of 654.94 g/mol. Its IUPAC name is 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole
PubChem CID138625906
Molecular FormulaC48H50N2
Molecular Weight654.94 g/mol
Exact Mass654.40
IUPAC Name3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole
SMILESC1=CC(c2cccc(N3C4C=CC(C5=CC6c7ccccc7N(C7CC=C(c8ccccc8)CC7)C6CC5)=CC4C4CCC=CC43)c2)CCC1
InChIInChI=1S/C48H50N2/c1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-45-20-9-7-18-41(45)43-31-37(24-28-47(43)49)38-25-29-48-44(32-38)42-19-8-10-21-46(42)50(48)40-17-11-16-36(30-40)34-14-5-2-6-15-34/h1,3-5,7,9-14,16-18,20-22,25,29-32,34,39,42-44,46-48H,2,6,8,15,19,23-24,26-28H2
InChIKeyCATNCWGWLTZSJT-UHFFFAOYSA-N
XLogP11.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole?
The IUPAC name of 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole (CID 138625906) is 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole is C1=CC(c2cccc(N3C4C=CC(C5=CC6c7ccccc7N(C7CC=C(c8ccccc8)CC7)C6CC5)=CC4C4CCC=CC43)c2)CCC1.
What is the InChIKey of 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole?
The InChIKey is CATNCWGWLTZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2/c1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-45-20-9-7-18-41(45)43-31-37(24-28-47(43)49)38-25-29-48-44(32-38)42-19-8-10-21-46(42)50(48)40-17-11-16-36(30-40)34-14-5-2-6-15-34/h1,3-5,7,9-14,16-18,20-22,25,29-32,34,39,42-44,46-48H,2,6,8,15,19,23-24,26-28H2.
What are the key properties of 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole?
3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole has a molecular weight of 654.94 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-cyclohex-2-en-1-ylphenyl)-4a,4b,5,6,8a,9a-hexahydrocarbazol-3-yl]-9-(4-phenylcyclohex-3-en-1-yl)-1,2,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 138625906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).