3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole

C54H67N5 — CID 176535025

About 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole

3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole (PubChem CID 176535025) has the molecular formula C54H67N5 and a molecular weight of 786.16 g/mol. Its IUPAC name is 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole
• PubChem CID: 176535025
• Molecular Formula: C54H67N5
• Molecular Weight: 786.16 g/mol
• Exact Mass: 785.54
• IUPAC Name: 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole
• SMILES: CC1C=CC(N2C3=C(CCC=C3)C3=CC(C4=CC5C(CC4)C4=CC=CCC4N5C4CC=C(C5=NC(C6=CCCCC6)NC(C6(C)C=CCCC6)=N5)CC4)C(C)CC32)=CC1
• InChI: InChI=1S/C54H67N5/c1-35-20-25-40(26-21-35)58-48-19-11-9-17-43(48)46-34-45(36(2)32-49(46)58)39-24-29-44-42-16-8-10-18-47(42)59(50(44)33-39)41-27-22-38(23-28-41)52-55-51(37-14-6-4-7-15-37)56-53(57-52)54(3)30-12-5-13-31-54/h8,10-12,14,16,19-20,22,25-26,30,33-36,41,44-45,47,49-51H,4-7,9,13,15,17-18,21,23-24,27-29,31-32H2,1-3H3,(H,55,56,57)
• InChIKey: PZECCWYUJICGHR-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 43.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.16
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole?

The IUPAC name of 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole (CID 176535025) is 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole.

What is the SMILES notation for 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole?

The canonical SMILES for 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole is CC1C=CC(N2C3=C(CCC=C3)C3=CC(C4=CC5C(CC4)C4=CC=CCC4N5C4CC=C(C5=NC(C6=CCCCC6)NC(C6(C)C=CCCC6)=N5)CC4)C(C)CC32)=CC1.

What is the InChIKey of 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole?

The InChIKey is PZECCWYUJICGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N5/c1-35-20-25-40(26-21-35)58-48-19-11-9-17-43(48)46-34-45(36(2)32-49(46)58)39-24-29-44-42-16-8-10-18-47(42)59(50(44)33-39)41-27-22-38(23-28-41)52-55-51(37-14-6-4-7-15-37)56-53(57-52)54(3)30-12-5-13-31-54/h8,10-12,14,16,19-20,22,25-26,30,33-36,41,44-45,47,49-51H,4-7,9,13,15,17-18,21,23-24,27-29,31-32H2,1-3H3,(H,55,56,57).

What are the key properties of 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole?

3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole has a molecular weight of 786.16 g/mol, XLogP of 12.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-(cyclohexen-1-yl)-6-(1-methylcyclohex-2-en-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]cyclohex-3-en-1-yl]-3,4,4a,8,8a,9a-hexahydrocarbazol-2-yl]-2-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,3,5,6,9a-hexahydrocarbazole is sourced from PubChem (CID 176535025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).