9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C48H73NS — CID 121307547

About 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 121307547) has the molecular formula C48H73NS and a molecular weight of 696.19 g/mol. Its IUPAC name is 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

• Compound Name: 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• PubChem CID: 121307547
• Molecular Formula: C48H73NS
• Molecular Weight: 696.19 g/mol
• Exact Mass: 695.55
• IUPAC Name: 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• SMILES: C1=CC(C2C=CCC(C34CCCCC3C3CC(C5CCC6C(C5)C5CCCCC5N6C5CCC6SC7CCCCC7C6C5)CCC34)C2)CCC1
• InChI: InChI=1S/C48H73NS/c1-2-11-31(12-3-1)32-13-10-14-35(27-32)48-26-9-8-17-42(48)41-29-33(20-23-43(41)48)34-21-24-45-39(28-34)37-15-4-6-18-44(37)49(45)36-22-25-47-40(30-36)38-16-5-7-19-46(38)50-47/h2,10-11,13,31-47H,1,3-9,12,14-30H2
• InChIKey: WLRBRYPVXXDYIT-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.19
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The IUPAC name of 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 121307547) is 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

What is the SMILES notation for 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The canonical SMILES for 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1=CC(C2C=CCC(C34CCCCC3C3CC(C5CCC6C(C5)C5CCCCC5N6C5CCC6SC7CCCCC7C6C5)CCC34)C2)CCC1.

What is the InChIKey of 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The InChIKey is WLRBRYPVXXDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H73NS/c1-2-11-31(12-3-1)32-13-10-14-35(27-32)48-26-9-8-17-42(48)41-29-33(20-23-43(41)48)34-21-24-45-39(28-34)37-15-4-6-18-44(37)49(45)36-22-25-47-40(30-36)38-16-5-7-19-46(38)50-47/h2,10-11,13,31-47H,1,3-9,12,14-30H2.

What are the key properties of 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 696.19 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-3-[4b-(5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-2,3,4,4a,5,6,7,8,8a,8b-decahydro-1H-biphenylen-2-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 121307547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).