5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

C55H76N6 — CID 139550352

About 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (PubChem CID 139550352) has the molecular formula C55H76N6 and a molecular weight of 821.25 g/mol. Its IUPAC name is 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• PubChem CID: 139550352
• Molecular Formula: C55H76N6
• Molecular Weight: 821.25 g/mol
• Exact Mass: 820.61
• IUPAC Name: 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• SMILES: CC1(C)C2=C(C=CCC2)N(C2CC(n3c4c(c5c3CCCC5)CCC=C4)C(C#N)CC2C2NC(C3=CCCCC3)NC(C3CC=CC(C4=CCCCC4)C3)N2)C2CCCCC21
• InChI: InChI=1S/C55H76N6/c1-55(2)44-26-11-15-30-48(44)61(49-31-16-12-27-45(49)55)51-34-50(60-46-28-13-9-24-41(46)42-25-10-14-29-47(42)60)40(35-56)33-43(51)54-58-52(37-20-7-4-8-21-37)57-53(59-54)39-23-17-22-38(32-39)36-18-5-3-6-19-36/h13,15,17-18,20,22,28,30,38-40,43,45,49-54,57-59H,3-12,14,16,19,21,23-27,29,31-34H2,1-2H3
• InChIKey: AMODCHRAUNJGDK-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 68.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.25
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The IUPAC name of 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (CID 139550352) is 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

What is the SMILES notation for 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The canonical SMILES for 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is CC1(C)C2=C(C=CCC2)N(C2CC(n3c4c(c5c3CCCC5)CCC=C4)C(C#N)CC2C2NC(C3=CCCCC3)NC(C3CC=CC(C4=CCCCC4)C3)N2)C2CCCCC21.

What is the InChIKey of 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The InChIKey is AMODCHRAUNJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76N6/c1-55(2)44-26-11-15-30-48(44)61(49-31-16-12-27-45(49)55)51-34-50(60-46-28-13-9-24-41(46)42-25-10-14-29-47(42)60)40(35-56)33-43(51)54-58-52(37-20-7-4-8-21-37)57-53(59-54)39-23-17-22-38(32-39)36-18-5-3-6-19-36/h13,15,17-18,20,22,28,30,38-40,43,45,49-54,57-59H,3-12,14,16,19,21,23-27,29,31-34H2,1-2H3.

What are the key properties of 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 821.25 g/mol, XLogP of 11.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(cyclohexen-1-yl)-6-[5-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-1,3,5-triazinan-2-yl]-4-(9,9-dimethyl-1,2,3,4,4a,7,8,9a-octahydroacridin-10-yl)-2-(1,2,3,4,5,6-hexahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139550352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).