11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene

C130H106BN9 — CID 155763178

About 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene

11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene (PubChem CID 155763178) has the molecular formula C130H106BN9 and a molecular weight of 1805.15 g/mol. Its IUPAC name is 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene
• PubChem CID: 155763178
• Molecular Formula: C130H106BN9
• Molecular Weight: 1805.15 g/mol
• Exact Mass: 1803.87
• IUPAC Name: 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C130H106BN9/c1-127(2,3)102-67-99(68-103(81-102)128(4,5)6)92-57-61-111-116(77-92)138(106-71-95(83-39-21-13-22-40-83)65-96(72-106)84-41-23-14-24-42-84)118-79-101(80-119-120(118)131(111)112-62-58-93(100-69-104(129(7,8)9)82-105(70-100)130(10,11)12)78-117(112)139(119)107-73-97(85-43-25-15-26-44-85)66-98(74-107)86-45-27-16-28-46-86)91-59-63-114-109(75-91)108-55-37-38-56-113(108)140(114)115-64-60-94(125-134-121(87-47-29-17-30-48-87)132-122(135-125)88-49-31-18-32-50-88)76-110(115)126-136-123(89-51-33-19-34-52-89)133-124(137-126)90-53-35-20-36-54-90/h13-82H,1-12H3
• InChIKey: XZQSDIBUBOVTLW-UHFFFAOYSA-N
• XLogP: 32.10
• TPSA: 88.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1805.15
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene?

The IUPAC name of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene (CID 155763178) is 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene.

What is the SMILES notation for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene?

The canonical SMILES for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene?

The InChIKey is XZQSDIBUBOVTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H106BN9/c1-127(2,3)102-67-99(68-103(81-102)128(4,5)6)92-57-61-111-116(77-92)138(106-71-95(83-39-21-13-22-40-83)65-96(72-106)84-41-23-14-24-42-84)118-79-101(80-119-120(118)131(111)112-62-58-93(100-69-104(129(7,8)9)82-105(70-100)130(10,11)12)78-117(112)139(119)107-73-97(85-43-25-15-26-44-85)66-98(74-107)86-45-27-16-28-46-86)91-59-63-114-109(75-91)108-55-37-38-56-113(108)140(114)115-64-60-94(125-134-121(87-47-29-17-30-48-87)132-122(135-125)88-49-31-18-32-50-88)76-110(115)126-136-123(89-51-33-19-34-52-89)133-124(137-126)90-53-35-20-36-54-90/h13-82H,1-12H3.

What are the key properties of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene?

11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene has a molecular weight of 1805.15 g/mol, XLogP of 32.10, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5,17-bis(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaene is sourced from PubChem (CID 155763178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).