5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole

C42H69N5 — CID 155148825

IUPAC5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole
SMILESCC1CCCC(N2C3CCCCC3C3=CCC4C(C5CCC=CC5N4C4NC(C5CCCCC5)NC(C5(C)CCCCC5C)N4)C32)C1
InChIInChI=1S/C42H69N5/c1-27-14-13-18-30(26-27)46-34-21-9-7-19-31(34)32-23-24-36-37(38(32)46)33-20-8-10-22-35(33)47(36)41-44-39(29-16-5-4-6-17-29)43-40(45-41)42(3)25-12-11-15-28(42)2/h10,22-23,27-31,33-41,43-45H,4-9,11-21,24-26H2,1-3H3
InChIKeyFZEMWLFCEJVUQB-UHFFFAOYSA-N
MW644.05 g/mol
LogP8.29
Rot. Bonds4

About 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole

5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole (PubChem CID 155148825) has the molecular formula C42H69N5 and a molecular weight of 644.05 g/mol. Its IUPAC name is 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole.

Molecular Properties

Compound Name5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole
PubChem CID155148825
Molecular FormulaC42H69N5
Molecular Weight644.05 g/mol
Exact Mass643.56
IUPAC Name5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole
SMILESCC1CCCC(N2C3CCCCC3C3=CCC4C(C5CCC=CC5N4C4NC(C5CCCCC5)NC(C5(C)CCCCC5C)N4)C32)C1
InChIInChI=1S/C42H69N5/c1-27-14-13-18-30(26-27)46-34-21-9-7-19-31(34)32-23-24-36-37(38(32)46)33-20-8-10-22-35(33)47(36)41-44-39(29-16-5-4-6-17-29)43-40(45-41)42(3)25-12-11-15-28(42)2/h10,22-23,27-31,33-41,43-45H,4-9,11-21,24-26H2,1-3H3
InChIKeyFZEMWLFCEJVUQB-UHFFFAOYSA-N
XLogP8.29
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.05
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole?
The IUPAC name of 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole (CID 155148825) is 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole.
What is the SMILES notation for 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole?
The canonical SMILES for 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole is CC1CCCC(N2C3CCCCC3C3=CCC4C(C5CCC=CC5N4C4NC(C5CCCCC5)NC(C5(C)CCCCC5C)N4)C32)C1.
What is the InChIKey of 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole?
The InChIKey is FZEMWLFCEJVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N5/c1-27-14-13-18-30(26-27)46-34-21-9-7-19-31(34)32-23-24-36-37(38(32)46)33-20-8-10-22-35(33)47(36)41-44-39(29-16-5-4-6-17-29)43-40(45-41)42(3)25-12-11-15-28(42)2/h10,22-23,27-31,33-41,43-45H,4-9,11-21,24-26H2,1-3H3.
What are the key properties of 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole?
5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole has a molecular weight of 644.05 g/mol, XLogP of 8.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclohexyl-6-(1,2-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]-12-(3-methylcyclohexyl)-1,2,4a,5a,6,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-a]carbazole is sourced from PubChem (CID 155148825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).