2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C118H118BN5 — CID 176649547

About 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 176649547) has the molecular formula C118H118BN5 and a molecular weight of 1617.09 g/mol. Its IUPAC name is 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 176649547
• Molecular Formula: C118H118BN5
• Molecular Weight: 1617.09 g/mol
• Exact Mass: 1615.95
• IUPAC Name: 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c2C#N)c2cc(C4c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccccc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C118H118BN5/c1-111(2,3)76-43-49-86-90(62-76)91-63-77(112(4,5)6)44-50-87(91)108(86)75-59-106-109-107(60-75)124(110-88(71-34-27-25-28-35-71)67-83(118(22,23)24)68-89(110)72-36-29-26-30-37-72)105-69-84(121-98-39-32-31-38-85(98)92-64-78(113(7,8)9)45-53-101(92)121)48-52-97(105)119(109)96-51-42-73(74-56-81(116(16,17)18)61-82(57-74)117(19,20)21)58-104(96)123(106)100-41-33-40-99(95(100)70-120)122-102-54-46-79(114(10,11)12)65-93(102)94-66-80(115(13,14)15)47-55-103(94)122/h25-69,108H,1-24H3
• InChIKey: VFKDBDDSSFUEIW-UHFFFAOYSA-N
• XLogP: 30.38
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1617.09
LogP ≤ 5	30.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 176649547) is 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c2C#N)c2cc(C4c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccccc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The InChIKey is VFKDBDDSSFUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H118BN5/c1-111(2,3)76-43-49-86-90(62-76)91-63-77(112(4,5)6)44-50-87(91)108(86)75-59-106-109-107(60-75)124(110-88(71-34-27-25-28-35-71)67-83(118(22,23)24)68-89(110)72-36-29-26-30-37-72)105-69-84(121-98-39-32-31-38-85(98)92-64-78(113(7,8)9)45-53-101(92)121)48-52-97(105)119(109)96-51-42-73(74-56-81(116(16,17)18)61-82(57-74)117(19,20)21)58-104(96)123(106)100-41-33-40-99(95(100)70-120)122-102-54-46-79(114(10,11)12)65-93(102)94-66-80(115(13,14)15)47-55-103(94)122/h25-69,108H,1-24H3.

What are the key properties of 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1617.09 g/mol, XLogP of 30.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[17-(3-tert-butylcarbazol-9-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176649547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).