[4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane

C88H81BN4Si — CID 170546623

About [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane

[4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane (PubChem CID 170546623) has the molecular formula C88H81BN4Si and a molecular weight of 1233.54 g/mol. Its IUPAC name is [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane
• PubChem CID: 170546623
• Molecular Formula: C88H81BN4Si
• Molecular Weight: 1233.54 g/mol
• Exact Mass: 1232.63
• IUPAC Name: [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccc([Si](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)c7c65)cc2c43)cc1
• InChI: InChI=1S/C88H81BN4Si/c1-85(2,3)58-36-42-62(43-37-58)90-78-52-40-60(87(7,8)9)54-74(78)89-75-55-61(88(10,11)12)41-53-79(75)91(63-44-38-59(39-45-63)86(4,5)6)81-57-65(56-80(90)82(81)89)93-77-35-25-23-33-71(77)73-51-50-72-70-32-22-24-34-76(70)92(83(72)84(73)93)64-46-48-69(49-47-64)94(66-26-16-13-17-27-66,67-28-18-14-19-29-67)68-30-20-15-21-31-68/h13-57H,1-12H3
• InChIKey: CJWGUABQYWIZFK-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.54
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane (CID 170546623) is [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccc([Si](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)c7c65)cc2c43)cc1.

What is the InChIKey of [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane?

The InChIKey is CJWGUABQYWIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H81BN4Si/c1-85(2,3)58-36-42-62(43-37-58)90-78-52-40-60(87(7,8)9)54-74(78)89-75-55-61(88(10,11)12)41-53-79(75)91(63-44-38-59(39-45-63)86(4,5)6)81-57-65(56-80(90)82(81)89)93-77-35-25-23-33-71(77)73-51-50-72-70-32-22-24-34-76(70)92(83(72)84(73)93)64-46-48-69(49-47-64)94(66-26-16-13-17-27-66,67-28-18-14-19-29-67)68-30-20-15-21-31-68/h13-57H,1-12H3.

What are the key properties of [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane?

[4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane has a molecular weight of 1233.54 g/mol, XLogP of 18.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 170546623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).