3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile

C101H86BN5 — CID 176649101

About 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile

3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile (PubChem CID 176649101) has the molecular formula C101H86BN5 and a molecular weight of 1388.69 g/mol. Its IUPAC name is 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile
• PubChem CID: 176649101
• Molecular Formula: C101H86BN5
• Molecular Weight: 1388.69 g/mol
• Exact Mass: 1387.75
• IUPAC Name: 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(C#N)cc(-n3c4ccccc4c4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cccc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C101H86BN5/c1-98(2,3)73-36-28-34-68(52-73)69-45-47-86-92(55-69)107(97-84(66-31-17-14-18-32-66)59-76(101(10,11)12)60-85(97)70-35-27-33-67(51-70)65-29-15-13-16-30-65)95-57-72(71-53-74(99(4,5)6)58-75(54-71)100(7,8)9)56-94-96(95)102(86)87-48-46-77(104-88-41-23-19-37-80(88)81-38-20-24-42-89(81)104)62-93(87)106(94)79-50-64(63-103)49-78(61-79)105-90-43-25-21-39-82(90)83-40-22-26-44-91(83)105/h13-62H,1-12H3/i19D,20D,23D,24D,37D,38D,41D,42D
• InChIKey: DTOZNXHWFRPDIA-XUTUNCHUSA-N
• XLogP: 25.36
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.69
LogP ≤ 5	25.36
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 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile (CID 176649101) is 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile?

The canonical SMILES for 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(C#N)cc(-n3c4ccccc4c4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cccc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile?

The InChIKey is DTOZNXHWFRPDIA-XUTUNCHUSA-N. The full InChI is InChI=1S/C101H86BN5/c1-98(2,3)73-36-28-34-68(52-73)69-45-47-86-92(55-69)107(97-84(66-31-17-14-18-32-66)59-76(101(10,11)12)60-85(97)70-35-27-33-67(51-70)65-29-15-13-16-30-65)95-57-72(71-53-74(99(4,5)6)58-75(54-71)100(7,8)9)56-94-96(95)102(86)87-48-46-77(104-88-41-23-19-37-80(88)81-38-20-24-42-89(81)104)62-93(87)106(94)79-50-64(63-103)49-78(61-79)105-90-43-25-21-39-82(90)83-40-22-26-44-91(83)105/h13-62H,1-12H3/i19D,20D,23D,24D,37D,38D,41D,42D.

What are the key properties of 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile?

3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile has a molecular weight of 1388.69 g/mol, XLogP of 25.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[17-(3-tert-butylphenyl)-14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]-5-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).