9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole

C75H48B2N2O2S2 — CID 161034358

About 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole

9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole (PubChem CID 161034358) has the molecular formula C75H48B2N2O2S2 and a molecular weight of 1094.98 g/mol. Its IUPAC name is 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole.

Molecular Properties

• Compound Name: 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole
• PubChem CID: 161034358
• Molecular Formula: C75H48B2N2O2S2
• Molecular Weight: 1094.98 g/mol
• Exact Mass: 1094.33
• IUPAC Name: 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole
• SMILES: COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1Sc1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2c1ccc1c2Sc2ccccc2B1c1ccccc1
• InChI: InChI=1S/C75H48B2N2O2S2/c1-80-49-31-39-67-53(43-49)54-44-50(81-2)32-40-68(54)79(67)48-30-34-58-56(42-48)72-60(36-38-64-74(72)83-70-28-16-12-24-62(70)77(64)46-19-7-4-8-20-46)75(58)57-33-29-47(78-65-25-13-9-21-51(65)52-22-10-14-26-66(52)78)41-55(57)71-59(75)35-37-63-73(71)82-69-27-15-11-23-61(69)76(63)45-17-5-3-6-18-45/h3-44H,1-2H3
• InChIKey: ZMMKFBDZIIGIDG-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 28.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.98
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole?

The IUPAC name of 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole (CID 161034358) is 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole.

What is the SMILES notation for 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole?

The canonical SMILES for 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1Sc1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2c1ccc1c2Sc2ccccc2B1c1ccccc1.

What is the InChIKey of 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole?

The InChIKey is ZMMKFBDZIIGIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48B2N2O2S2/c1-80-49-31-39-67-53(43-49)54-44-50(81-2)32-40-68(54)79(67)48-30-34-58-56(42-48)72-60(36-38-64-74(72)83-70-28-16-12-24-62(70)77(64)46-19-7-4-8-20-46)75(58)57-33-29-47(78-65-25-13-9-21-51(65)52-22-10-14-26-66(52)78)41-55(57)71-59(75)35-37-63-73(71)82-69-27-15-11-23-61(69)76(63)45-17-5-3-6-18-45/h3-44H,1-2H3.

What are the key properties of 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole?

9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole has a molecular weight of 1094.98 g/mol, XLogP of 14.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole is sourced from PubChem (CID 161034358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).