2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile

C73H120N6 — CID 176835522

About 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile

2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile (PubChem CID 176835522) has the molecular formula C73H120N6 and a molecular weight of 1081.80 g/mol. Its IUPAC name is 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile
• PubChem CID: 176835522
• Molecular Formula: C73H120N6
• Molecular Weight: 1081.80 g/mol
• Exact Mass: 1080.96
• IUPAC Name: 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile
• SMILES: CC1CC(C2C(C#N)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C2C2CCNCC2)CC(C)N1
• InChI: InChI=1S/C73H120N6/c1-46-43-52(44-47(2)76-46)70-62(45-74)69(48-27-33-53(34-28-48)77-63-21-9-3-15-56(63)57-16-4-10-22-64(57)77)71(49-29-35-54(36-30-49)78-65-23-11-5-17-58(65)59-18-6-12-24-66(59)78)73(72(70)51-39-41-75-42-40-51)50-31-37-55(38-32-50)79-67-25-13-7-19-60(67)61-20-8-14-26-68(61)79/h46-73,75-76H,3-44H2,1-2H3
• InChIKey: MOCXCIWQOIUGAC-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 57.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.80
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile (CID 176835522) is 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile.

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

The canonical SMILES for 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile is CC1CC(C2C(C#N)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C(C3CCC(N4C5CCCCC5C5CCCCC54)CC3)C2C2CCNCC2)CC(C)N1.

What is the InChIKey of 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile?

The InChIKey is MOCXCIWQOIUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H120N6/c1-46-43-52(44-47(2)76-46)70-62(45-74)69(48-27-33-53(34-28-48)77-63-21-9-3-15-56(63)57-16-4-10-22-64(57)77)71(49-29-35-54(36-30-49)78-65-23-11-5-17-58(65)59-18-6-12-24-66(59)78)73(72(70)51-39-41-75-42-40-51)50-31-37-55(38-32-50)79-67-25-13-7-19-60(67)61-20-8-14-26-68(61)79/h46-73,75-76H,3-44H2,1-2H3.

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

2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 1081.80 g/mol, XLogP of 15.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-tris[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-6-(2,6-dimethylpiperidin-4-yl)-5-piperidin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 176835522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).