5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

C59H75N5OS — CID 139550073

About 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile

5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (PubChem CID 139550073) has the molecular formula C59H75N5OS and a molecular weight of 902.35 g/mol. Its IUPAC name is 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• PubChem CID: 139550073
• Molecular Formula: C59H75N5OS
• Molecular Weight: 902.35 g/mol
• Exact Mass: 901.57
• IUPAC Name: 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile
• SMILES: N#CC1CC(C2C=C(C3=CCC4C(=C3)SC3CCCCC34)NC(C3CCCCC3)N2)C(N2C3=C(CCCC3)C3C=CC4C5CCCCC5OC4C32)CC1n1c2c(c3c1CCC=C3)CCC=C2
• InChI: InChI=1S/C59H75N5OS/c60-34-37-30-46(48-32-47(61-59(62-48)35-14-2-1-3-15-35)36-26-27-43-42-20-8-13-25-55(42)66-56(43)31-36)53(33-52(37)63-49-21-9-4-16-38(49)39-17-5-10-22-50(39)63)64-51-23-11-6-18-40(51)44-28-29-45-41-19-7-12-24-54(41)65-58(45)57(44)64/h4,10,16,22,26,28-29,31-32,35,37,41-46,48,52-55,57-59,61-62H,1-3,5-9,11-15,17-21,23-25,27,30,33H2
• InChIKey: YOTYYFQKGNBEPR-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 65.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.35
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The IUPAC name of 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile (CID 139550073) is 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile.

What is the SMILES notation for 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The canonical SMILES for 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is N#CC1CC(C2C=C(C3=CCC4C(=C3)SC3CCCCC34)NC(C3CCCCC3)N2)C(N2C3=C(CCCC3)C3C=CC4C5CCCCC5OC4C32)CC1n1c2c(c3c1CCC=C3)CCC=C2.

What is the InChIKey of 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

The InChIKey is YOTYYFQKGNBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75N5OS/c60-34-37-30-46(48-32-47(61-59(62-48)35-14-2-1-3-15-35)36-26-27-43-42-20-8-13-25-55(42)66-56(43)31-36)53(33-52(37)63-49-21-9-4-16-38(49)39-17-5-10-22-50(39)63)64-51-23-11-6-18-40(51)44-28-29-45-41-19-7-12-24-54(41)65-58(45)57(44)64/h4,10,16,22,26,28-29,31-32,35,37,41-46,48,52-55,57-59,61-62H,1-3,5-9,11-15,17-21,23-25,27,30,33H2.

What are the key properties of 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile?

5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile has a molecular weight of 902.35 g/mol, XLogP of 12.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1,5a,6,7,8,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl]-4-(1,2,3,4,4b,6a,6b,7,8,9,10,10a,11a,11b-tetradecahydro-[1]benzofuro[2,3-a]carbazol-12-yl)-2-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139550073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).