5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

C59H93N5O — CID 139550536

About 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (PubChem CID 139550536) has the molecular formula C59H93N5O and a molecular weight of 888.43 g/mol. Its IUPAC name is 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• PubChem CID: 139550536
• Molecular Formula: C59H93N5O
• Molecular Weight: 888.43 g/mol
• Exact Mass: 887.74
• IUPAC Name: 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• SMILES: CC(C)(C)C1CCC2C(C1)C1CC(C(C)(C)C)CCC1N2C1CC(N2C3C=CCCC3C3CCCCC32)C(C#N)CC1C1NC(C2CCC3C(C2)OC2=CCCCC23)N1C1CCCCC1
• InChI: InChI=1S/C59H93N5O/c1-58(2,3)38-25-28-50-45(32-38)46-33-39(59(4,5)6)26-29-51(46)64(50)53-34-52(63-48-21-13-10-18-41(48)42-19-11-14-22-49(42)63)37(35-60)30-47(53)57-61-56(62(57)40-16-8-7-9-17-40)36-24-27-44-43-20-12-15-23-54(43)65-55(44)31-36/h13,21,23,36-53,55-57,61H,7-12,14-20,22,24-34H2,1-6H3
• InChIKey: VZZXMVONULEUEN-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 54.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.43
LogP ≤ 5	12.85
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-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The IUPAC name of 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (CID 139550536) is 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

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

The canonical SMILES for 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC2C(C1)C1CC(C(C)(C)C)CCC1N2C1CC(N2C3C=CCCC3C3CCCCC32)C(C#N)CC1C1NC(C2CCC3C(C2)OC2=CCCCC23)N1C1CCCCC1.

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

The InChIKey is VZZXMVONULEUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H93N5O/c1-58(2,3)38-25-28-50-45(32-38)46-33-39(59(4,5)6)26-29-51(46)64(50)53-34-52(63-48-21-13-10-18-41(48)42-19-11-14-22-49(42)63)37(35-60)30-47(53)57-61-56(62(57)40-16-8-7-9-17-40)36-24-27-44-43-20-12-15-23-54(43)65-55(44)31-36/h13,21,23,36-53,55-57,61H,7-12,14-20,22,24-34H2,1-6H3.

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

5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 888.43 g/mol, XLogP of 12.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2,3,4,4a,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-1-cyclohexyl-1,3-diazetidin-2-yl]-2-(1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl)-4-(3,6-ditert-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).