9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole

C48H56N2 — CID 129021896

IUPAC9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole
SMILESC1=CCCC(N2C3CCC(C4=CC5C6C=CCCC6N(C6=CC(C7=CCCC=C7)CC(C7C=CC=CC7)C6)C5CC4)C=C3C3C=CC=CC32)=C1
InChIInChI=1S/C48H56N2/c1-4-14-33(15-5-1)37-28-38(34-16-6-2-7-17-34)30-40(29-37)50-46-23-13-11-21-42(46)44-32-36(25-27-48(44)50)35-24-26-47-43(31-35)41-20-10-12-22-45(41)49(47)39-18-8-3-9-19-39/h1,3-6,8,10-12,14,16-18,20-22,30-33,35,37-38,41-42,44-48H,2,7,9,13,15,19,23-29H2
InChIKeyBESRBISUTRDTKB-UHFFFAOYSA-N
MW660.99 g/mol
LogP11.03
Rot. Bonds5

About 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole

9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole (PubChem CID 129021896) has the molecular formula C48H56N2 and a molecular weight of 660.99 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole
PubChem CID129021896
Molecular FormulaC48H56N2
Molecular Weight660.99 g/mol
Exact Mass660.44
IUPAC Name9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole
SMILESC1=CCCC(N2C3CCC(C4=CC5C6C=CCCC6N(C6=CC(C7=CCCC=C7)CC(C7C=CC=CC7)C6)C5CC4)C=C3C3C=CC=CC32)=C1
InChIInChI=1S/C48H56N2/c1-4-14-33(15-5-1)37-28-38(34-16-6-2-7-17-34)30-40(29-37)50-46-23-13-11-21-42(46)44-32-36(25-27-48(44)50)35-24-26-47-43(31-35)41-20-10-12-22-45(41)49(47)39-18-8-3-9-19-39/h1,3-6,8,10-12,14,16-18,20-22,30-33,35,37-38,41-42,44-48H,2,7,9,13,15,19,23-29H2
InChIKeyBESRBISUTRDTKB-UHFFFAOYSA-N
XLogP11.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.99
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole with MolForge

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Related Compounds

N-[4-[4-[3,4,4a,7,8,8a-hexahydronaphthalen-2-yl(cyclohex-3-en-1-yl)amino]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-N-(cyclohexen-1-yl)-1,2,3,7,8,8a-hexahydronaphthalen-2-amine
CID 68261391
N-[4-(2,8,8a,9-tetrahydro-1H-acridin-10-yl)cyclohexa-2,4-dien-1-yl]-4-(2,3,4b,8a-tetrahydrocarbazol-9-yl)-N-[4-[(4Z,6E)-7-methyl-2,3,10,11-tetrahydro-1-benzazonin-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-amine
CID 68287818
N-[4-(1,4,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[(3Z)-4-[(Z)-but-1-enyl]-3-butylidene-2,5-dimethyl-2H-pyrrol-1-yl]cyclohexa-1,5-dien-1-yl]-4-[(2E)-2-butylidene-3a,4,5,7a-tetrahydro-3H-indol-1-yl]cyclohexa-1,3-dien-1-amine
CID 68292486
(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine
CID 70823000
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
CID 70823103
9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine
CID 88960279
2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-2-N,7-N-bis(5-methylcyclohexa-1,5-dien-1-yl)-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017120
2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017121
2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-2-N,7-N-bis(3,4,7,8-tetrahydronaphthalen-1-yl)-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017140
2-N,7-N-di(cyclohexa-1,5-dien-1-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017170
2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-N,7-N-bis(4-tert-butylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017172
CID 89066378
CID 89066378

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole (CID 129021896) is 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole is C1=CCCC(N2C3CCC(C4=CC5C6C=CCCC6N(C6=CC(C7=CCCC=C7)CC(C7C=CC=CC7)C6)C5CC4)C=C3C3C=CC=CC32)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole?
The InChIKey is BESRBISUTRDTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2/c1-4-14-33(15-5-1)37-28-38(34-16-6-2-7-17-34)30-40(29-37)50-46-23-13-11-21-42(46)44-32-36(25-27-48(44)50)35-24-26-47-43(31-35)41-20-10-12-22-45(41)49(47)39-18-8-3-9-19-39/h1,3-6,8,10-12,14,16-18,20-22,30-33,35,37-38,41-42,44-48H,2,7,9,13,15,19,23-29H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole?
9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole has a molecular weight of 660.99 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-3-[9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,3,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 129021896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).