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

C109H69BN14 — CID 155785290

About 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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 155785290) has the molecular formula C109H69BN14 and a molecular weight of 1585.66 g/mol. Its IUPAC name is 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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: 155785290
• Molecular Formula: C109H69BN14
• Molecular Weight: 1585.66 g/mol
• Exact Mass: 1584.59
• IUPAC Name: 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3cccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C109H69BN14/c1-10-33-70(34-11-1)90-69-91(112-106(111-90)78-48-32-47-77(63-78)82-67-97-99-98(68-82)123(84-51-26-9-27-52-84)96-56-31-29-54-89(96)110(99)88-53-28-30-55-95(88)122(97)83-49-24-8-25-50-83)87-66-81(109-120-104(75-43-20-6-21-44-75)115-105(121-109)76-45-22-7-23-46-76)59-62-94(87)124-92-60-57-79(107-116-100(71-35-12-2-13-36-71)113-101(117-107)72-37-14-3-15-38-72)64-85(92)86-65-80(58-61-93(86)124)108-118-102(73-39-16-4-17-40-73)114-103(119-108)74-41-18-5-19-42-74/h1-69H
• InChIKey: JZQRHGLMQUYZOS-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 153.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.66
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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 155785290) is 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)nc(-c3cccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1.

What is the InChIKey of 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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 JZQRHGLMQUYZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H69BN14/c1-10-33-70(34-11-1)90-69-91(112-106(111-90)78-48-32-47-77(63-78)82-67-97-99-98(68-82)123(84-51-26-9-27-52-84)96-56-31-29-54-89(96)110(99)88-53-28-30-55-95(88)122(97)83-49-24-8-25-50-83)87-66-81(109-120-104(75-43-20-6-21-44-75)115-105(121-109)76-45-22-7-23-46-76)59-62-94(87)124-92-60-57-79(107-116-100(71-35-12-2-13-36-71)113-101(117-107)72-37-14-3-15-38-72)64-85(92)86-65-80(58-61-93(86)124)108-118-102(73-39-16-4-17-40-73)114-103(119-108)74-41-18-5-19-42-74/h1-69H.

What are the key properties of 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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 1585.66 g/mol, XLogP of 23.88, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-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 155785290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).