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

C119H79BN8O4 — CID 155763516

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

dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate (PubChem CID 155763516) has the molecular formula C119H79BN8O4 and a molecular weight of 1695.80 g/mol. Its IUPAC name is dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate
• PubChem CID: 155763516
• Molecular Formula: C119H79BN8O4
• Molecular Weight: 1695.80 g/mol
• Exact Mass: 1694.63
• IUPAC Name: dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C(=O)OCc2ccccc2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C119H79BN8O4/c129-118(131-76-78-33-11-1-12-34-78)90-55-59-102-109(71-90)126(97-65-92(80-37-15-3-16-38-80)63-93(66-97)81-39-17-4-18-40-81)111-73-96(74-112-113(111)120(102)103-60-56-91(119(130)132-77-79-35-13-2-14-36-79)72-110(103)127(112)98-67-94(82-41-19-5-20-42-82)64-95(68-98)83-43-21-6-22-44-83)88-57-61-107-100(69-88)99-53-31-32-54-106(99)128(107)108-62-58-89(116-121-104(84-45-23-7-24-46-84)75-105(122-116)85-47-25-8-26-48-85)70-101(108)117-124-114(86-49-27-9-28-50-86)123-115(125-117)87-51-29-10-30-52-87/h1-75H,76-77H2
• InChIKey: YQTRMAIVBWDUNW-UHFFFAOYSA-N
• XLogP: 26.89
• TPSA: 128.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.80
LogP ≤ 5	26.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate (CID 155763516) is dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate.

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

The canonical SMILES for dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C(=O)OCc2ccccc2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

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

The InChIKey is YQTRMAIVBWDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H79BN8O4/c129-118(131-76-78-33-11-1-12-34-78)90-55-59-102-109(71-90)126(97-65-92(80-37-15-3-16-38-80)63-93(66-97)81-39-17-4-18-40-81)111-73-96(74-112-113(111)120(102)103-60-56-91(119(130)132-77-79-35-13-2-14-36-79)72-110(103)127(112)98-67-94(82-41-19-5-20-42-82)64-95(68-98)83-43-21-6-22-44-83)88-57-61-107-100(69-88)99-53-31-32-54-106(99)128(107)108-62-58-89(116-121-104(84-45-23-7-24-46-84)75-105(122-116)85-47-25-8-26-48-85)70-101(108)117-124-114(86-49-27-9-28-50-86)123-115(125-117)87-51-29-10-30-52-87/h1-75H,76-77H2.

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

dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate has a molecular weight of 1695.80 g/mol, XLogP of 26.89, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 8,14-bis(3,5-diphenylphenyl)-11-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-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-5,17-dicarboxylate is sourced from PubChem (CID 155763516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).