4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile

C54H87N5 — CID 140888624

About 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 140888624) has the molecular formula C54H87N5 and a molecular weight of 806.32 g/mol. Its IUPAC name is 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile
• PubChem CID: 140888624
• Molecular Formula: C54H87N5
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.70
• IUPAC Name: 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile
• SMILES: N#CC1CCC(C2CCC(N3C4CCCCC4C4CC(C5CCC6C(C5)C5CC7C8CCCCC8N(C8CCCCC8)C7CC5N6C5CCCCC5)NCC43)CC2)CC1
• InChI: InChI=1S/C54H87N5/c55-33-35-19-21-36(22-20-35)37-23-26-41(27-24-37)59-50-18-10-8-16-43(50)47-31-48(56-34-54(47)59)38-25-28-51-44(29-38)46-30-45-42-15-7-9-17-49(42)57(39-11-3-1-4-12-39)52(45)32-53(46)58(51)40-13-5-2-6-14-40/h35-54,56H,1-32,34H2
• InChIKey: ZQQWSJBUPCUXCA-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 45.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile (CID 140888624) is 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(N3C4CCCCC4C4CC(C5CCC6C(C5)C5CC7C8CCCCC8N(C8CCCCC8)C7CC5N6C5CCCCC5)NCC43)CC2)CC1.

What is the InChIKey of 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile?

The InChIKey is ZQQWSJBUPCUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87N5/c55-33-35-19-21-36(22-20-35)37-23-26-41(27-24-37)59-50-18-10-8-16-43(50)47-31-48(56-34-54(47)59)38-25-28-51-44(29-38)46-30-45-42-15-7-9-17-49(42)57(39-11-3-1-4-12-39)52(45)32-53(46)58(51)40-13-5-2-6-14-40/h35-54,56H,1-32,34H2.

What are the key properties of 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile?

4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 806.32 g/mol, XLogP of 11.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(5,7-dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140888624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).