4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile

C114H93BN6 — CID 171721482

About 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile

4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile (PubChem CID 171721482) has the molecular formula C114H93BN6 and a molecular weight of 1585.02 g/mol. Its IUPAC name is 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile
• PubChem CID: 171721482
• Molecular Formula: C114H93BN6
• Molecular Weight: 1585.02 g/mol
• Exact Mass: 1583.92
• IUPAC Name: 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(-c5cccc(C(C)(C)C)c5)cc(-c5ccc([N+]#[C-])cc5)cc2-c2cccc(C(C)(C)C)c2)c2c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c2B4c2c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c2N3c2c(-c3cccc(C(C)(C)C)c3)cc(-c3ccc(C#N)cc3)cc2-c2cccc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C114H93BN6/c1-111(2,3)83-35-25-31-76(59-83)94-63-80(74-49-47-72(71-116)48-50-74)64-95(77-32-26-36-84(60-77)112(4,5)6)109(94)120-104-69-88(118-100-43-21-17-39-90(100)91-40-18-22-44-101(91)118)55-57-98(104)115-99-58-56-89(119-102-45-23-19-41-92(102)93-42-20-24-46-103(93)119)70-105(99)121(107-68-82(67-106(120)108(107)115)73-29-15-14-16-30-73)110-96(78-33-27-37-85(61-78)113(7,8)9)65-81(75-51-53-87(117-13)54-52-75)66-97(110)79-34-28-38-86(62-79)114(10,11)12/h14-70H,1-12H3/i14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,29D,30D,39D,40D,41D,42D,43D,44D,45D,46D,55D,56D,57D,58D,69D,70D
• InChIKey: TVHZLSNJQZYVKE-YDPUUAIBSA-N
• XLogP: 29.24
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1585.02
LogP ≤ 5	29.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile?

The IUPAC name of 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile (CID 171721482) is 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile?

The canonical SMILES for 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(-c5cccc(C(C)(C)C)c5)cc(-c5ccc([N+]#[C-])cc5)cc2-c2cccc(C(C)(C)C)c2)c2c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c2B4c2c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c2N3c2c(-c3cccc(C(C)(C)C)c3)cc(-c3ccc(C#N)cc3)cc2-c2cccc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile?

The InChIKey is TVHZLSNJQZYVKE-YDPUUAIBSA-N. The full InChI is InChI=1S/C114H93BN6/c1-111(2,3)83-35-25-31-76(59-83)94-63-80(74-49-47-72(71-116)48-50-74)64-95(77-32-26-36-84(60-77)112(4,5)6)109(94)120-104-69-88(118-100-43-21-17-39-90(100)91-40-18-22-44-101(91)118)55-57-98(104)115-99-58-56-89(119-102-45-23-19-41-92(102)93-42-20-24-46-103(93)119)70-105(99)121(107-68-82(67-106(120)108(107)115)73-29-15-14-16-30-73)110-96(78-33-27-37-85(61-78)113(7,8)9)65-81(75-51-53-87(117-13)54-52-75)66-97(110)79-34-28-38-86(62-79)114(10,11)12/h14-70H,1-12H3/i14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,29D,30D,39D,40D,41D,42D,43D,44D,45D,46D,55D,56D,57D,58D,69D,70D.

What are the key properties of 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile?

4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile has a molecular weight of 1585.02 g/mol, XLogP of 29.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[14-[2,6-bis(3-tert-butylphenyl)-4-(4-isocyanophenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,5-bis(3-tert-butylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 171721482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).