5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

C258H233B4N7S4Si7 — CID 159009974

About 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 159009974) has the molecular formula C258H233B4N7S4Si7 and a molecular weight of 3799.87 g/mol. Its IUPAC name is 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 159009974
• Molecular Formula: C258H233B4N7S4Si7
• Molecular Weight: 3799.87 g/mol
• Exact Mass: 3796.61
• IUPAC Name: 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si](C)(C)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)c(C(C)C)c1.Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1S2
• InChI: InChI=1S/C75H61BN2SSi2.C75H65BN2SSi2.C55H57BN2SSi2.C53H50BNSSi/c1-47(2)50-43-57(48(3)4)75(58(44-50)49(5)6)76-59-45-51(77-61-27-11-19-35-71(61)80(72-36-20-12-28-62(72)77)67-31-15-7-23-53(67)54-24-8-16-32-68(54)80)39-41-65(59)79-66-42-40-52(46-60(66)76)78-63-29-13-21-37-73(63)81(74-38-22-14-30-64(74)78)69-33-17-9-25-55(69)56-26-10-18-34-70(56)81;1-51(2)54-47-61(52(3)4)75(62(48-54)53(5)6)76-63-49-55(77-65-35-19-23-39-71(65)80(57-27-11-7-12-28-57,58-29-13-8-14-30-58)72-40-24-20-36-66(72)77)43-45-69(63)79-70-46-44-56(50-64(70)76)78-67-37-21-25-41-73(67)81(59-31-15-9-16-32-59,60-33-17-10-18-34-60)74-42-26-22-38-68(74)78;1-35(2)38-31-41(36(3)4)55(42(32-38)37(5)6)56-43-33-39(57-45-19-11-15-23-51(45)60(7,8)52-24-16-12-20-46(52)57)27-29-49(43)59-50-30-28-40(34-44(50)56)58-47-21-13-17-25-53(47)61(9,10)54-26-18-14-22-48(54)58;1-32(2)37-29-41(33(3)4)53(42(30-37)34(5)6)54-43-17-11-12-18-47(43)56-48-26-23-38(31-44(48)54)55-45-24-21-35(7)27-51(45)57(52-28-36(8)22-25-46(52)55)49-19-13-9-15-39(49)40-16-10-14-20-50(40)57/h7-49H,1-6H3;7-53H,1-6H3;11-37H,1-10H3;9-34H,1-8H3
• InChIKey: JSIZVIRYNRVHQT-UHFFFAOYSA-N
• XLogP: 45.72
• TPSA: 22.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3799.87
LogP ≤ 5	45.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The IUPAC name of 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 159009974) is 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si](C)(C)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3cc(N4c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5ccccc54)ccc3Sc3ccc(N4c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5ccccc54)cc32)c(C(C)C)c1.Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1S2.

What is the InChIKey of 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The InChIKey is JSIZVIRYNRVHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61BN2SSi2.C75H65BN2SSi2.C55H57BN2SSi2.C53H50BNSSi/c1-47(2)50-43-57(48(3)4)75(58(44-50)49(5)6)76-59-45-51(77-61-27-11-19-35-71(61)80(72-36-20-12-28-62(72)77)67-31-15-7-23-53(67)54-24-8-16-32-68(54)80)39-41-65(59)79-66-42-40-52(46-60(66)76)78-63-29-13-21-37-73(63)81(74-38-22-14-30-64(74)78)69-33-17-9-25-55(69)56-26-10-18-34-70(56)81;1-51(2)54-47-61(52(3)4)75(62(48-54)53(5)6)76-63-49-55(77-65-35-19-23-39-71(65)80(57-27-11-7-12-28-57,58-29-13-8-14-30-58)72-40-24-20-36-66(72)77)43-45-69(63)79-70-46-44-56(50-64(70)76)78-67-37-21-25-41-73(67)81(59-31-15-9-16-32-59,60-33-17-10-18-34-60)74-42-26-22-38-68(74)78;1-35(2)38-31-41(36(3)4)55(42(32-38)37(5)6)56-43-33-39(57-45-19-11-15-23-51(45)60(7,8)52-24-16-12-20-46(52)57)27-29-49(43)59-50-30-28-40(34-44(50)56)58-47-21-13-17-25-53(47)61(9,10)54-26-18-14-22-48(54)58;1-32(2)37-29-41(33(3)4)53(42(30-37)34(5)6)54-43-17-11-12-18-47(43)56-48-26-23-38(31-44(48)54)55-45-24-21-35(7)27-51(45)57(52-28-36(8)22-25-46(52)55)49-19-13-9-15-39(49)40-16-10-14-20-50(40)57/h7-49H,1-6H3;7-53H,1-6H3;11-37H,1-10H3;9-34H,1-8H3.

What are the key properties of 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 3799.87 g/mol, XLogP of 45.72, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 159009974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).