9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole

C45H72N4 — CID 163425916

About 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole

9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole (PubChem CID 163425916) has the molecular formula C45H72N4 and a molecular weight of 669.10 g/mol. Its IUPAC name is 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole
• PubChem CID: 163425916
• Molecular Formula: C45H72N4
• Molecular Weight: 669.10 g/mol
• Exact Mass: 668.58
• IUPAC Name: 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole
• SMILES: C1=CC2C3CCCCC3N(C3CCC(C4NC(C5CCC(C6=CCCCC6)CC5)NC(C5CCC(C6CCCCC6)CC5)N4)CC3)C2C=C1
• InChI: InChI=1S/C45H72N4/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)43-46-44(36-25-21-34(22-26-36)32-13-5-2-6-14-32)48-45(47-43)37-27-29-38(30-28-37)49-41-17-9-7-15-39(41)40-16-8-10-18-42(40)49/h7,9,11,15,17,32-48H,1-6,8,10,12-14,16,18-30H2
• InChIKey: AMNBPKFEKPRLIU-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 39.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.10
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole?

The IUPAC name of 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole (CID 163425916) is 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole.

What is the SMILES notation for 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole?

The canonical SMILES for 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole is C1=CC2C3CCCCC3N(C3CCC(C4NC(C5CCC(C6=CCCCC6)CC5)NC(C5CCC(C6CCCCC6)CC5)N4)CC3)C2C=C1.

What is the InChIKey of 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole?

The InChIKey is AMNBPKFEKPRLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N4/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)43-46-44(36-25-21-34(22-26-36)32-13-5-2-6-14-32)48-45(47-43)37-27-29-38(30-28-37)49-41-17-9-7-15-39(41)40-16-8-10-18-42(40)49/h7,9,11,15,17,32-48H,1-6,8,10,12-14,16,18-30H2.

What are the key properties of 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole?

9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole has a molecular weight of 669.10 g/mol, XLogP of 9.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-(cyclohexen-1-yl)cyclohexyl]-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-1,2,3,4,4a,4b,8a,9a-octahydrocarbazole is sourced from PubChem (CID 163425916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).