11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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 155785768

About 11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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 155785768) has the molecular formula C94H60BN11 and a molecular weight of 1354.40 g/mol. Its IUPAC name is 11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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: 155785768
• Molecular Formula: C94H60BN11
• Molecular Weight: 1354.40 g/mol
• Exact Mass: 1353.51
• IUPAC Name: 11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C94H60BN11/c1-8-28-62(29-9-1)78-60-79(97-88(96-78)67-50-48-61(49-51-67)70-58-85-87-86(59-70)105(72-40-20-7-21-41-72)84-47-27-24-44-77(84)95(87)76-43-23-26-46-83(76)104(85)71-38-18-6-19-39-71)75-57-69(94-102-91(65-34-14-4-15-35-65)99-92(103-94)66-36-16-5-17-37-66)53-55-82(75)106-80-45-25-22-42-73(80)74-56-68(52-54-81(74)106)93-100-89(63-30-10-2-11-31-63)98-90(101-93)64-32-12-3-13-33-64/h1-60H
• InChIKey: NNELXUPIMYFAEB-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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 155785768) is 11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1.

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

What are the key properties of 11-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-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 155785768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).