9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole

C54H52N2 — CID 134390883

IUPAC9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3cc(-c4ccc5c(c4)C4C=CCCC4N5C4=CC(c5ccccc5)CC(c5ccccc5)C4)ccc3N(C3=CC=C(C4C=CCCC4)CC3)C2C=C1
InChIInChI=1S/C54H52N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-35-41(26-30-53(49)55)42-27-31-54-50(36-42)48-21-11-13-23-52(48)56(54)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2-4,6-12,14,16-22,24,26-28,30-31,33,35-37,43-44,47-48,51-52H,1,5,13,15,23,25,29,32,34H2
InChIKeyIAYBRHDSWYXGGB-UHFFFAOYSA-N
MW729.02 g/mol
LogP13.58
Rot. Bonds6

About 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole

9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole (PubChem CID 134390883) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
PubChem CID134390883
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC Name9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3cc(-c4ccc5c(c4)C4C=CCCC4N5C4=CC(c5ccccc5)CC(c5ccccc5)C4)ccc3N(C3=CC=C(C4C=CCCC4)CC3)C2C=C1
InChIInChI=1S/C54H52N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-35-41(26-30-53(49)55)42-27-31-54-50(36-42)48-21-11-13-23-52(48)56(54)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2-4,6-12,14,16-22,24,26-28,30-31,33,35-37,43-44,47-48,51-52H,1,5,13,15,23,25,29,32,34H2
InChIKeyIAYBRHDSWYXGGB-UHFFFAOYSA-N
XLogP13.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole (CID 134390883) is 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole is C1=CC2c3cc(-c4ccc5c(c4)C4C=CCCC4N5C4=CC(c5ccccc5)CC(c5ccccc5)C4)ccc3N(C3=CC=C(C4C=CCCC4)CC3)C2C=C1.
What is the InChIKey of 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The InChIKey is IAYBRHDSWYXGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-35-41(26-30-53(49)55)42-27-31-54-50(36-42)48-21-11-13-23-52(48)56(54)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2-4,6-12,14,16-22,24,26-28,30-31,33,35-37,43-44,47-48,51-52H,1,5,13,15,23,25,29,32,34H2.
What are the key properties of 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole has a molecular weight of 729.02 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-[9-(3,5-diphenylcyclohexen-1-yl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 134390883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).