3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole

C48H50N2 — CID 134390696

IUPAC3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCC(C2=CC=CC(N3C4C=CC=CC4C4C=CC=C(C5=CC6C7C=CC=CC7N(C7C=C(C8C=CCCC8)C=CC7)C6C=C5)C43)C2)C=C1
InChIInChI=1S/C48H50N2/c1-3-14-33(15-4-1)35-18-11-20-38(30-35)49-45-26-9-8-23-42(45)44-32-37(28-29-47(44)49)40-24-13-25-43-41-22-7-10-27-46(41)50(48(40)43)39-21-12-19-36(31-39)34-16-5-2-6-17-34/h2-3,5-14,16,18-19,21-30,32-34,38-39,41-48H,1,4,15,17,20,31H2
InChIKeyYVZZKYRUACLWQX-UHFFFAOYSA-N
MW654.94 g/mol
LogP9.80
Rot. Bonds5

About 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole

3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 134390696) has the molecular formula C48H50N2 and a molecular weight of 654.94 g/mol. Its IUPAC name is 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID134390696
Molecular FormulaC48H50N2
Molecular Weight654.94 g/mol
Exact Mass654.40
IUPAC Name3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC1=CCC(C2=CC=CC(N3C4C=CC=CC4C4C=CC=C(C5=CC6C7C=CC=CC7N(C7C=C(C8C=CCCC8)C=CC7)C6C=C5)C43)C2)C=C1
InChIInChI=1S/C48H50N2/c1-3-14-33(15-4-1)35-18-11-20-38(30-35)49-45-26-9-8-23-42(45)44-32-37(28-29-47(44)49)40-24-13-25-43-41-22-7-10-27-46(41)50(48(40)43)39-21-12-19-36(31-39)34-16-5-2-6-17-34/h2-3,5-14,16,18-19,21-30,32-34,38-39,41-48H,1,4,15,17,20,31H2
InChIKeyYVZZKYRUACLWQX-UHFFFAOYSA-N
XLogP9.80
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 ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole (CID 134390696) is 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole is C1=CCC(C2=CC=CC(N3C4C=CC=CC4C4C=CC=C(C5=CC6C7C=CC=CC7N(C7C=C(C8C=CCCC8)C=CC7)C6C=C5)C43)C2)C=C1.
What is the InChIKey of 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is YVZZKYRUACLWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2/c1-3-14-33(15-4-1)35-18-11-20-38(30-35)49-45-26-9-8-23-42(45)44-32-37(28-29-47(44)49)40-24-13-25-43-41-22-7-10-27-46(41)50(48(40)43)39-21-12-19-36(31-39)34-16-5-2-6-17-34/h2-3,5-14,16,18-19,21-30,32-34,38-39,41-48H,1,4,15,17,20,31H2.
What are the key properties of 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole?
3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 654.94 g/mol, XLogP of 9.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(5-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-1-yl]-9-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 134390696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).