11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene

C94H60BN11 — CID 155785743

About 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene

11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene (PubChem CID 155785743) has the molecular formula C94H60BN11 and a molecular weight of 1354.40 g/mol. Its IUPAC name is 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene.

Molecular Properties

• Compound Name: 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene
• PubChem CID: 155785743
• Molecular Formula: C94H60BN11
• Molecular Weight: 1354.40 g/mol
• Exact Mass: 1353.51
• IUPAC Name: 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)n2)cc1
• InChI: InChI=1S/C94H60BN11/c1-8-29-61(30-9-1)78-60-79(62-31-10-2-11-32-62)97-91(96-78)69-52-54-82(106-80-48-25-22-45-73(80)74-56-68(51-53-81(74)106)93-99-88(63-33-12-3-13-34-63)98-89(100-93)64-35-14-4-15-36-64)75(57-69)94-102-90(65-37-16-5-17-38-65)101-92(103-94)67-40-28-39-66(55-67)70-58-85-87-86(59-70)105(72-43-20-7-21-44-72)84-50-27-24-47-77(84)95(87)76-46-23-26-49-83(76)104(85)71-41-18-6-19-42-71/h1-60H
• InChIKey: POWHQZHMWNAXOK-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 114.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.40
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene?

The IUPAC name of 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene (CID 155785743) is 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene.

What is the SMILES notation for 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene?

The canonical SMILES for 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)n2)cc1.

What is the InChIKey of 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene?

The InChIKey is POWHQZHMWNAXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H60BN11/c1-8-29-61(30-9-1)78-60-79(62-31-10-2-11-32-62)97-91(96-78)69-52-54-82(106-80-48-25-22-45-73(80)74-56-68(51-53-81(74)106)93-99-88(63-33-12-3-13-34-63)98-89(100-93)64-35-14-4-15-36-64)75(57-69)94-102-90(65-37-16-5-17-38-65)101-92(103-94)67-40-28-39-66(55-67)70-58-85-87-86(59-70)105(72-43-20-7-21-44-72)84-50-27-24-47-77(84)95(87)76-46-23-26-49-83(76)104(85)71-41-18-6-19-42-71/h1-60H.

What are the key properties of 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene?

11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene has a molecular weight of 1354.40 g/mol, XLogP of 20.70, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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-nonaene is sourced from PubChem (CID 155785743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).