[3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane

C130H111BN4Si2 — CID 177115019

About [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane

[3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane (PubChem CID 177115019) has the molecular formula C130H111BN4Si2 and a molecular weight of 1796.33 g/mol. Its IUPAC name is [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane
• PubChem CID: 177115019
• Molecular Formula: C130H111BN4Si2
• Molecular Weight: 1796.33 g/mol
• Exact Mass: 1794.84
• IUPAC Name: [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c87)ccc6N(c6ccccc6-c6cccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)c6)c6cccc(c64)N5c4ccccc4-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C130H111BN4Si2/c1-127(2,3)92-78-90(79-93(84-92)128(4,5)6)108-64-41-66-112-110-62-33-37-70-118(110)132(125(108)112)96-74-76-120-114(86-96)131-115-87-97(133-119-71-38-34-63-111(119)113-67-42-65-109(126(113)133)91-80-94(129(7,8)9)85-95(81-91)130(10,11)12)75-77-121(115)135(117-69-36-32-61-107(117)89-45-40-59-105(83-89)137(101-52-25-16-26-53-101,102-54-27-17-28-55-102)103-56-29-18-30-57-103)123-73-43-72-122(124(123)131)134(120)116-68-35-31-60-106(116)88-44-39-58-104(82-88)136(98-46-19-13-20-47-98,99-48-21-14-22-49-99)100-50-23-15-24-51-100/h13-87H,1-12H3
• InChIKey: NJUBLLRSYXYKLD-UHFFFAOYSA-N
• XLogP: 26.58
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1796.33
LogP ≤ 5	26.58
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 [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane (CID 177115019) is [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane is CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)B4c6cc(-n7c8ccccc8c8cccc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c87)ccc6N(c6ccccc6-c6cccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)c6)c6cccc(c64)N5c4ccccc4-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The InChIKey is NJUBLLRSYXYKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H111BN4Si2/c1-127(2,3)92-78-90(79-93(84-92)128(4,5)6)108-64-41-66-112-110-62-33-37-70-118(110)132(125(108)112)96-74-76-120-114(86-96)131-115-87-97(133-119-71-38-34-63-111(119)113-67-42-65-109(126(113)133)91-80-94(129(7,8)9)85-95(81-91)130(10,11)12)75-77-121(115)135(117-69-36-32-61-107(117)89-45-40-59-105(83-89)137(101-52-25-16-26-53-101,102-54-27-17-28-55-102)103-56-29-18-30-57-103)123-73-43-72-122(124(123)131)134(120)116-68-35-31-60-106(116)88-44-39-58-104(82-88)136(98-46-19-13-20-47-98,99-48-21-14-22-49-99)100-50-23-15-24-51-100/h13-87H,1-12H3.

What are the key properties of [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

[3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane has a molecular weight of 1796.33 g/mol, XLogP of 26.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4,18-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 177115019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).