4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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

C119H99BN8 — CID 155763013

About 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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

4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 155763013) has the molecular formula C119H99BN8 and a molecular weight of 1651.97 g/mol. Its IUPAC name is 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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: 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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: 155763013
• Molecular Formula: C119H99BN8
• Molecular Weight: 1651.97 g/mol
• Exact Mass: 1650.81
• IUPAC Name: 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(c42)N3c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C119H99BN8/c1-116(2,3)91-63-88(64-92(73-91)117(4,5)6)85-52-61-107-100(69-85)120-101-70-86(89-65-93(118(7,8)9)74-94(66-89)119(10,11)12)53-62-108(101)127(96-57-49-79(50-58-96)77-35-21-14-22-36-77)110-72-90(71-109(111(110)120)126(107)95-55-47-78(48-56-95)76-33-19-13-20-34-76)84-51-59-105-98(67-84)97-45-31-32-46-104(97)128(105)106-60-54-87(114-121-102(80-37-23-15-24-38-80)75-103(122-114)81-39-25-16-26-40-81)68-99(106)115-124-112(82-41-27-17-28-42-82)123-113(125-115)83-43-29-18-30-44-83/h13-75H,1-12H3
• InChIKey: NZDFNKXDEWEJQE-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1651.97
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 155763013) is 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(c42)N3c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 NZDFNKXDEWEJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H99BN8/c1-116(2,3)91-63-88(64-92(73-91)117(4,5)6)85-52-61-107-100(69-85)120-101-70-86(89-65-93(118(7,8)9)74-94(66-89)119(10,11)12)53-62-108(101)127(96-57-49-79(50-58-96)77-35-21-14-22-36-77)110-72-90(71-109(111(110)120)126(107)95-55-47-78(48-56-95)76-33-19-13-20-34-76)84-51-59-105-98(67-84)97-45-31-32-46-104(97)128(105)106-60-54-87(114-121-102(80-37-23-15-24-38-80)75-103(122-114)81-39-25-16-26-40-81)68-99(106)115-124-112(82-41-27-17-28-42-82)123-113(125-115)83-43-29-18-30-44-83/h13-75H,1-12H3.

What are the key properties of 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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?

4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 1651.97 g/mol, XLogP of 29.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(3,5-ditert-butylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(4-phenylphenyl)-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 155763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).