2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile

C53H73N9 — CID 153488892

About 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile

2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile (PubChem CID 153488892) has the molecular formula C53H73N9 and a molecular weight of 836.23 g/mol. Its IUPAC name is 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile
• PubChem CID: 153488892
• Molecular Formula: C53H73N9
• Molecular Weight: 836.23 g/mol
• Exact Mass: 835.60
• IUPAC Name: 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile
• SMILES: N#CC1CC(C#N)C(C2CC(C3CCC(N4C5CCCCC5C5CCCCC54)NC3)C3C4CCCCC4N(C4CCCCC4)C3C2C2C(C#N)CC(C#N)CC2C#N)C(C#N)C1
• InChI: InChI=1S/C53H73N9/c54-25-32-20-35(27-56)49(36(21-32)28-57)44-24-43(34-18-19-48(60-31-34)62-45-15-7-4-12-40(45)41-13-5-8-16-46(41)62)51-42-14-6-9-17-47(42)61(39-10-2-1-3-11-39)53(51)52(44)50-37(29-58)22-33(26-55)23-38(50)30-59/h32-53,60H,1-24,31H2
• InChIKey: IMITZCBKOIFKSH-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 161.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.23
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The IUPAC name of 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile (CID 153488892) is 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile is N#CC1CC(C#N)C(C2CC(C3CCC(N4C5CCCCC5C5CCCCC54)NC3)C3C4CCCCC4N(C4CCCCC4)C3C2C2C(C#N)CC(C#N)CC2C#N)C(C#N)C1.

What is the InChIKey of 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The InChIKey is IMITZCBKOIFKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73N9/c54-25-32-20-35(27-56)49(36(21-32)28-57)44-24-43(34-18-19-48(60-31-34)62-45-15-7-4-12-40(45)41-13-5-8-16-46(41)62)51-42-14-6-9-17-47(42)61(39-10-2-1-3-11-39)53(51)52(44)50-37(29-58)22-33(26-55)23-38(50)30-59/h32-53,60H,1-24,31H2.

What are the key properties of 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile?

2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile has a molecular weight of 836.23 g/mol, XLogP of 9.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)piperidin-3-yl]-9-cyclohexyl-1-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]cyclohexane-1,3,5-tricarbonitrile is sourced from PubChem (CID 153488892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).