benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate

C87H57BN8O2 — CID 155785726

About benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate

benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate (PubChem CID 155785726) has the molecular formula C87H57BN8O2 and a molecular weight of 1257.28 g/mol. Its IUPAC name is benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate
• PubChem CID: 155785726
• Molecular Formula: C87H57BN8O2
• Molecular Weight: 1257.28 g/mol
• Exact Mass: 1256.47
• IUPAC Name: benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)n1
• InChI: InChI=1S/C87H57BN8O2/c97-87(98-56-57-25-7-1-8-26-57)64-48-51-76-69(54-64)68-37-19-22-40-75(68)96(76)77-50-47-63(74-55-73(59-27-9-2-10-28-59)89-83(90-74)60-29-11-3-12-30-60)53-70(77)86-92-84(61-31-13-4-14-32-61)91-85(93-86)62-45-43-58(44-46-62)67-49-52-80-81-82(67)95(66-35-17-6-18-36-66)79-42-24-21-39-72(79)88(81)71-38-20-23-41-78(71)94(80)65-33-15-5-16-34-65/h1-55H,56H2
• InChIKey: SCNBFIKPOLIVOF-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.28
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate?

The IUPAC name of benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate (CID 155785726) is benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate.

What is the SMILES notation for benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate?

The canonical SMILES for benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)n1.

What is the InChIKey of benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate?

The InChIKey is SCNBFIKPOLIVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H57BN8O2/c97-87(98-56-57-25-7-1-8-26-57)64-48-51-76-69(54-64)68-37-19-22-40-75(68)96(76)77-50-47-63(74-55-73(59-27-9-2-10-28-59)89-83(90-74)60-29-11-3-12-30-60)53-70(77)86-92-84(61-31-13-4-14-32-61)91-85(93-86)62-45-43-58(44-46-62)67-49-52-80-81-82(67)95(66-35-17-6-18-36-66)79-42-24-21-39-72(79)88(81)71-38-20-23-41-78(71)94(80)65-33-15-5-16-34-65/h1-55H,56H2.

What are the key properties of benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate?

benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate has a molecular weight of 1257.28 g/mol, XLogP of 18.87, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 9-[2-[4-[4-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3-carboxylate is sourced from PubChem (CID 155785726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).