5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

C55H79N5S — CID 139550386

About 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (PubChem CID 139550386) has the molecular formula C55H79N5S and a molecular weight of 842.34 g/mol. Its IUPAC name is 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• PubChem CID: 139550386
• Molecular Formula: C55H79N5S
• Molecular Weight: 842.34 g/mol
• Exact Mass: 841.61
• IUPAC Name: 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• SMILES: CC1=CC2C3CC(C)CC(C)C3N(C3CC(N4C5=C(CCCC5)C5CCCCC54)C(C#N)CC3C3NC(C4C=CCC5SC6CC=CCC6C54)N3C3CCCCC3)C2C(C)=C1
• InChI: InChI=1S/C55H79N5S/c1-32-25-34(3)52-42(27-32)43-28-33(2)26-35(4)53(43)60(52)48-30-47(59-45-21-11-8-17-38(45)39-18-9-12-22-46(39)59)36(31-56)29-44(48)55-57-54(58(55)37-15-6-5-7-16-37)41-20-14-24-50-51(41)40-19-10-13-23-49(40)61-50/h10,13-14,20,25,27,33,35-38,40-45,47-55,57H,5-9,11-12,15-19,21-24,26,28-30H2,1-4H3
• InChIKey: SBOPCPLSZGUYSP-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 45.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.34
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
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-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The IUPAC name of 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (CID 139550386) is 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

What is the SMILES notation for 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The canonical SMILES for 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is CC1=CC2C3CC(C)CC(C)C3N(C3CC(N4C5=C(CCCC5)C5CCCCC54)C(C#N)CC3C3NC(C4C=CCC5SC6CC=CCC6C54)N3C3CCCCC3)C2C(C)=C1.

What is the InChIKey of 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The InChIKey is SBOPCPLSZGUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79N5S/c1-32-25-34(3)52-42(27-32)43-28-33(2)26-35(4)53(43)60(52)48-30-47(59-45-21-11-8-17-38(45)39-18-9-12-22-46(39)59)36(31-56)29-44(48)55-57-54(58(55)37-15-6-5-7-16-37)41-20-14-24-50-51(41)40-19-10-13-23-49(40)61-50/h10,13-14,20,25,27,33,35-38,40-45,47-55,57H,5-9,11-12,15-19,21-24,26,28-30H2,1-4H3.

What are the key properties of 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 842.34 g/mol, XLogP of 11.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,4,4a,5a,6,9,9a,9b-octahydrodibenzothiophen-1-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-(1,3,6,8-tetramethyl-1,2,3,4,4a,4b,8a,9a-octahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139550386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).