12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole

C100H78BN3SSi — CID 172526694

About 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole

12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 172526694) has the molecular formula C100H78BN3SSi and a molecular weight of 1392.71 g/mol. Its IUPAC name is 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 172526694
• Molecular Formula: C100H78BN3SSi
• Molecular Weight: 1392.71 g/mol
• Exact Mass: 1391.58
• IUPAC Name: 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5-c5ccccc5[Si]6(C)C)cc(c42)N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C100H78BN3SSi/c1-99(2,3)72-38-27-37-67(54-72)68-47-51-86-84(57-68)101-83-50-48-74(103-85-43-24-21-39-77(85)78-49-52-91-95(98(78)103)79-40-22-25-44-90(79)105-91)62-87(83)104(97-81(65-33-17-11-18-34-65)60-73(100(4,5)6)61-82(97)66-35-19-12-20-36-66)89-59-71(76-42-28-46-93-94(76)80-41-23-26-45-92(80)106(93,7)8)58-88(96(89)101)102(86)75-55-69(63-29-13-9-14-30-63)53-70(56-75)64-31-15-10-16-32-64/h9-62H,1-8H3
• InChIKey: FFPFIDWOXGAMNO-UHFFFAOYSA-N
• XLogP: 24.63
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.71
LogP ≤ 5	24.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole (CID 172526694) is 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole is CC(C)(C)c1cccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5-c5ccccc5[Si]6(C)C)cc(c42)N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.

What is the InChIKey of 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is FFPFIDWOXGAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H78BN3SSi/c1-99(2,3)72-38-27-37-67(54-72)68-47-51-86-84(57-68)101-83-50-48-74(103-85-43-24-21-39-77(85)78-49-52-91-95(98(78)103)79-40-22-25-44-90(79)105-91)62-87(83)104(97-81(65-33-17-11-18-34-65)60-73(100(4,5)6)61-82(97)66-35-19-12-20-36-66)89-59-71(76-42-28-46-93-94(76)80-41-23-26-45-92(80)106(93,7)8)58-88(96(89)101)102(86)75-55-69(63-29-13-9-14-30-63)53-70(56-75)64-31-15-10-16-32-64/h9-62H,1-8H3.

What are the key properties of 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole?

12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 1392.71 g/mol, XLogP of 24.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-11-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-14-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 172526694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).