[4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane

C134H118BN3Si — CID 177089501

About [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane

[4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane (PubChem CID 177089501) has the molecular formula C134H118BN3Si and a molecular weight of 1809.34 g/mol. Its IUPAC name is [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane
• PubChem CID: 177089501
• Molecular Formula: C134H118BN3Si
• Molecular Weight: 1809.34 g/mol
• Exact Mass: 1807.92
• IUPAC Name: [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3ccc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C134H118BN3Si/c1-130(2,3)103-66-73-121-117(80-103)118-81-104(131(4,5)6)67-74-122(118)136(121)108-68-71-119-124(88-108)138(129-115(101-55-39-51-96(77-101)91-45-27-18-28-46-91)84-106(133(10,11)12)85-116(129)102-56-40-52-97(78-102)92-47-29-19-30-48-92)126-87-107(134(13,14)15)86-125-127(126)135(119)120-79-98(93-63-69-112(70-64-93)139(109-57-31-20-32-58-109,110-59-33-21-34-60-110)111-61-35-22-36-62-111)65-72-123(120)137(125)128-113(99-53-37-49-94(75-99)89-41-23-16-24-42-89)82-105(132(7,8)9)83-114(128)100-54-38-50-95(76-100)90-43-25-17-26-44-90/h16-88H,1-15H3
• InChIKey: UIGHHWXYHBZLTP-UHFFFAOYSA-N
• XLogP: 31.73
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1809.34
LogP ≤ 5	31.73
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 [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane (CID 177089501) is [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane is CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3ccc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane?

The InChIKey is UIGHHWXYHBZLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H118BN3Si/c1-130(2,3)103-66-73-121-117(80-103)118-81-104(131(4,5)6)67-74-122(118)136(121)108-68-71-119-124(88-108)138(129-115(101-55-39-51-96(77-101)91-45-27-18-28-46-91)84-106(133(10,11)12)85-116(129)102-56-40-52-97(78-102)92-47-29-19-30-48-92)126-87-107(134(13,14)15)86-125-127(126)135(119)120-79-98(93-63-69-112(70-64-93)139(109-57-31-20-32-58-109,110-59-33-21-34-60-110)111-61-35-22-36-62-111)65-72-123(120)137(125)128-113(99-53-37-49-94(75-99)89-41-23-16-24-42-89)82-105(132(7,8)9)83-114(128)100-54-38-50-95(76-100)90-43-25-17-26-44-90/h16-88H,1-15H3.

What are the key properties of [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane?

[4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane has a molecular weight of 1809.34 g/mol, XLogP of 31.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-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-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177089501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).