3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile

C126H91B2N9 — CID 174139763

About 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile

3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile (PubChem CID 174139763) has the molecular formula C126H91B2N9 and a molecular weight of 1752.80 g/mol. Its IUPAC name is 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 174139763
• Molecular Formula: C126H91B2N9
• Molecular Weight: 1752.80 g/mol
• Exact Mass: 1751.76
• IUPAC Name: 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)Cc4ccc(-c5nc(-c6ccccc6)nc(-c6cc(C#N)ccc6-n6c7ccccc7c7cc(-c8cc9c%10c(c8)N(c8ccccc8)c8ccccc8B%10c8ccccc8N9c8ccccc8)ccc76)n5)cc4)ccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C126H91B2N9/c1-125(2,3)96-62-66-114-107(78-96)128-108-79-97(63-67-115(108)136(101-73-93(86-38-17-8-18-39-86)70-94(74-101)87-40-19-9-20-41-87)117-55-33-54-116(120(117)128)135(114)100-71-91(84-34-13-6-14-35-84)69-92(72-100)85-36-15-7-16-37-85)126(4,5)80-82-56-59-89(60-57-82)123-130-122(88-42-21-10-22-43-88)131-124(132-123)104-68-83(81-129)58-64-111(104)137-109-51-30-27-48-102(109)103-75-90(61-65-110(103)137)95-76-118-121-119(77-95)134(99-46-25-12-26-47-99)113-53-32-29-50-106(113)127(121)105-49-28-31-52-112(105)133(118)98-44-23-11-24-45-98/h6-79H,80H2,1-5H3
• InChIKey: UGFUFTZMMXUESB-UHFFFAOYSA-N
• XLogP: 28.16
• TPSA: 80.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1752.80
LogP ≤ 5	28.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile (CID 174139763) is 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)Cc4ccc(-c5nc(-c6ccccc6)nc(-c6cc(C#N)ccc6-n6c7ccccc7c7cc(-c8cc9c%10c(c8)N(c8ccccc8)c8ccccc8B%10c8ccccc8N9c8ccccc8)ccc76)n5)cc4)ccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile?

The InChIKey is UGFUFTZMMXUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H91B2N9/c1-125(2,3)96-62-66-114-107(78-96)128-108-79-97(63-67-115(108)136(101-73-93(86-38-17-8-18-39-86)70-94(74-101)87-40-19-9-20-41-87)117-55-33-54-116(120(117)128)135(114)100-71-91(84-34-13-6-14-35-84)69-92(72-100)85-36-15-7-16-37-85)126(4,5)80-82-56-59-89(60-57-82)123-130-122(88-42-21-10-22-43-88)131-124(132-123)104-68-83(81-129)58-64-111(104)137-109-51-30-27-48-102(109)103-75-90(61-65-110(103)137)95-76-118-121-119(77-95)134(99-46-25-12-26-47-99)113-53-32-29-50-106(113)127(121)105-49-28-31-52-112(105)133(118)98-44-23-11-24-45-98/h6-79H,80H2,1-5H3.

What are the key properties of 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile?

3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1752.80 g/mol, XLogP of 28.16, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[18-tert-butyl-8,14-bis(3,5-diphenylphenyl)-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-nonaen-4-yl]-2-methylpropyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(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-11-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 174139763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).