[3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane

C114H98BN3Si3 — CID 168783950

About [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane

[3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane (PubChem CID 168783950) has the molecular formula C114H98BN3Si3 and a molecular weight of 1605.13 g/mol. Its IUPAC name is [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168783950
• Molecular Formula: C114H98BN3Si3
• Molecular Weight: 1605.13 g/mol
• Exact Mass: 1603.72
• IUPAC Name: [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4B4c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)c2)cc1
• InChI: InChI=1S/C114H98BN3Si3/c1-112(2,3)83-63-61-81(62-64-83)82-39-37-40-86(73-82)116-107-79-99(120(92-48-25-13-26-49-92,93-50-27-14-28-51-93)94-52-29-15-30-53-94)67-69-103(107)115-104-70-68-100(121(95-54-31-16-32-55-95,96-56-33-17-34-57-96)97-58-35-18-36-59-97)80-108(104)117(87-41-38-60-98(76-87)119(89-42-19-10-20-43-89,90-44-21-11-22-45-90)91-46-23-12-24-47-91)110-78-88(77-109(116)111(110)115)118-105-71-65-84(113(4,5)6)74-101(105)102-75-85(114(7,8)9)66-72-106(102)118/h10-80H,1-9H3
• InChIKey: YBBWWOJOEKXEER-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1605.13
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane (CID 168783950) is [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane is CC(C)(C)c1ccc(-c2cccc(N3c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4B4c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)c2)cc1.

What is the InChIKey of [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane?

The InChIKey is YBBWWOJOEKXEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H98BN3Si3/c1-112(2,3)83-63-61-81(62-64-83)82-39-37-40-86(73-82)116-107-79-99(120(92-48-25-13-26-49-92,93-50-27-14-28-51-93)94-52-29-15-30-53-94)67-69-103(107)115-104-70-68-100(121(95-54-31-16-32-55-95,96-56-33-17-34-57-96)97-58-35-18-36-59-97)80-108(104)117(87-41-38-60-98(76-87)119(89-42-19-10-20-43-89,90-44-21-11-22-45-90)91-46-23-12-24-47-91)110-78-88(77-109(116)111(110)115)118-105-71-65-84(113(4,5)6)74-101(105)102-75-85(114(7,8)9)66-72-106(102)118/h10-80H,1-9H3.

What are the key properties of [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane?

[3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane has a molecular weight of 1605.13 g/mol, XLogP of 18.56, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[14-[3-(4-tert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(triphenylsilyl)-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-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168783950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).