4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile

C59H69N5OS — CID 139550072

About 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile

4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile (PubChem CID 139550072) has the molecular formula C59H69N5OS and a molecular weight of 896.30 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile
• PubChem CID: 139550072
• Molecular Formula: C59H69N5OS
• Molecular Weight: 896.30 g/mol
• Exact Mass: 895.52
• IUPAC Name: 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile
• SMILES: N#CC1C=C(C2C=C(C3CCC4C(C3)SC3=CC=CCC34)NC(C3C=CCCC3)N2)C(N2C3C=Cc4c(oc5c4C=CCC5)C3C3CCCCC32)CC1N1c2ccccc2C2CCCCC21
• InChI: InChI=1S/C59H69N5OS/c60-34-37-30-45(47-32-46(61-59(62-47)35-14-2-1-3-15-35)36-26-27-42-41-19-8-13-25-55(41)66-56(42)31-36)53(33-52(37)63-48-21-9-4-16-38(48)39-17-5-10-22-49(39)63)64-50-23-11-6-20-44(50)57-51(64)29-28-43-40-18-7-12-24-54(40)65-58(43)57/h2,4,7-9,13-14,16,18,21,25,28-30,32,35-37,39,41-42,44,47,49-53,56-57,59,61-62H,1,3,5-6,10-12,15,17,19-20,22-24,26-27,31,33H2
• InChIKey: XGSGWUOHZURANO-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 67.47 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	896.30
LogP ≤ 5	12.47
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 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile?

The IUPAC name of 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile (CID 139550072) is 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile.

What is the SMILES notation for 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile?

The canonical SMILES for 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile is N#CC1C=C(C2C=C(C3CCC4C(C3)SC3=CC=CCC34)NC(C3C=CCCC3)N2)C(N2C3C=Cc4c(oc5c4C=CCC5)C3C3CCCCC32)CC1N1c2ccccc2C2CCCCC21.

What is the InChIKey of 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile?

The InChIKey is XGSGWUOHZURANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69N5OS/c60-34-37-30-45(47-32-46(61-59(62-47)35-14-2-1-3-15-35)36-26-27-42-41-19-8-13-25-55(41)66-56(42)31-36)53(33-52(37)63-48-21-9-4-16-38(48)39-17-5-10-22-49(39)63)64-50-23-11-6-20-44(50)57-51(64)29-28-43-40-18-7-12-24-54(40)65-58(43)57/h2,4,7-9,13-14,16,18,21,25,28-30,32,35-37,39,41-42,44,47,49-53,56-57,59,61-62H,1,3,5-6,10-12,15,17,19-20,22-24,26-27,31,33H2.

What are the key properties of 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile?

4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile has a molecular weight of 896.30 g/mol, XLogP of 12.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,3,4,4a,5a,10,11,12b,12c-decahydro-[1]benzofuro[3,2-c]carbazol-5-yl)-3-[6-(1,2,3,4,4a,9,9a,9b-octahydrodibenzothiophen-3-yl)-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]-6-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 139550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).