N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine

C50H62N2O — CID 139297025

IUPACN-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
SMILESCC1CCCC(N2C3=C(CCC(C4CC=CCC4)C3)C3CC(N(C4=CC=CC5OC6CCC=CC6(C)C45)c4ccccc4C4C=CC=CC4)C=CC32)C1
InChIInChI=1S/C50H62N2O/c1-34-15-13-20-38(31-34)52-44-29-27-39(33-42(44)41-28-26-37(32-46(41)52)35-16-5-3-6-17-35)51(43-22-10-9-21-40(43)36-18-7-4-8-19-36)45-23-14-24-47-49(45)50(2)30-12-11-25-48(50)53-47/h3-5,7-10,12,14,18,21-24,27,29-30,34-39,42,44,47-49H,6,11,13,15-17,19-20,25-26,28,31-33H2,1-2H3
InChIKeyCTILIYXULJELOA-UHFFFAOYSA-N
MW707.06 g/mol
LogP11.90
Rot. Bonds6

About N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine

N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine (PubChem CID 139297025) has the molecular formula C50H62N2O and a molecular weight of 707.06 g/mol. Its IUPAC name is N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
PubChem CID139297025
Molecular FormulaC50H62N2O
Molecular Weight707.06 g/mol
Exact Mass706.49
IUPAC NameN-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
SMILESCC1CCCC(N2C3=C(CCC(C4CC=CCC4)C3)C3CC(N(C4=CC=CC5OC6CCC=CC6(C)C45)c4ccccc4C4C=CC=CC4)C=CC32)C1
InChIInChI=1S/C50H62N2O/c1-34-15-13-20-38(31-34)52-44-29-27-39(33-42(44)41-28-26-37(32-46(41)52)35-16-5-3-6-17-35)51(43-22-10-9-21-40(43)36-18-7-4-8-19-36)45-23-14-24-47-49(45)50(2)30-12-11-25-48(50)53-47/h3-5,7-10,12,14,18,21-24,27,29-30,34-39,42,44,47-49H,6,11,13,15-17,19-20,25-26,28,31-33H2,1-2H3
InChIKeyCTILIYXULJELOA-UHFFFAOYSA-N
XLogP11.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine?
The IUPAC name of N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine (CID 139297025) is N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine.
What is the SMILES notation for N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine?
The canonical SMILES for N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine is CC1CCCC(N2C3=C(CCC(C4CC=CCC4)C3)C3CC(N(C4=CC=CC5OC6CCC=CC6(C)C45)c4ccccc4C4C=CC=CC4)C=CC32)C1.
What is the InChIKey of N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine?
The InChIKey is CTILIYXULJELOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N2O/c1-34-15-13-20-38(31-34)52-44-29-27-39(33-42(44)41-28-26-37(32-46(41)52)35-16-5-3-6-17-35)51(43-22-10-9-21-40(43)36-18-7-4-8-19-36)45-23-14-24-47-49(45)50(2)30-12-11-25-48(50)53-47/h3-5,7-10,12,14,18,21-24,27,29-30,34-39,42,44,47-49H,6,11,13,15-17,19-20,25-26,28,31-33H2,1-2H3.
What are the key properties of N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine?
N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine has a molecular weight of 707.06 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9a-methyl-5a,6,7,9b-tetrahydro-4aH-dibenzofuran-1-yl)-N-(2-cyclohexa-2,4-dien-1-ylphenyl)-7-cyclohex-3-en-1-yl-9-(3-methylcyclohexyl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine is sourced from PubChem (CID 139297025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).