3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile

C91H58BN5 — CID 170529912

About 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile

3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile (PubChem CID 170529912) has the molecular formula C91H58BN5 and a molecular weight of 1248.41 g/mol. Its IUPAC name is 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile.

Molecular Properties

• Compound Name: 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile
• PubChem CID: 170529912
• Molecular Formula: C91H58BN5
• Molecular Weight: 1248.41 g/mol
• Exact Mass: 1247.58
• IUPAC Name: 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cc(C#N)cc(-c4ccccc4)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C91H58BN5/c93-59-60-52-66(61-26-6-1-7-27-61)54-67(53-60)68-55-87-89-88(56-68)97(91-73(64-32-12-4-13-33-64)42-25-43-74(91)65-34-14-5-15-35-65)86-58-70(95-83-46-22-18-38-77(83)78-39-19-23-47-84(78)95)49-51-80(86)92(89)79-50-48-69(94-81-44-20-16-36-75(81)76-37-17-21-45-82(76)94)57-85(79)96(87)90-71(62-28-8-2-9-29-62)40-24-41-72(90)63-30-10-3-11-31-63/h1-58H/i16D,17D,18D,19D,20D,21D,22D,23D,36D,37D,38D,39D,44D,45D,46D,47D
• InChIKey: AKJZWNBGRPMNHH-BTACZJKCSA-N
• XLogP: 21.84
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.41
LogP ≤ 5	21.84
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-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile?

The IUPAC name of 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile (CID 170529912) is 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile.

What is the SMILES notation for 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile?

The canonical SMILES for 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cc(C#N)cc(-c4ccccc4)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile?

The InChIKey is AKJZWNBGRPMNHH-BTACZJKCSA-N. The full InChI is InChI=1S/C91H58BN5/c93-59-60-52-66(61-26-6-1-7-27-61)54-67(53-60)68-55-87-89-88(56-68)97(91-73(64-32-12-4-13-33-64)42-25-43-74(91)65-34-14-5-15-35-65)86-58-70(95-83-46-22-18-38-77(83)78-39-19-23-47-84(78)95)49-51-80(86)92(89)79-50-48-69(94-81-44-20-16-36-75(81)76-37-17-21-45-82(76)94)57-85(79)96(87)90-71(62-28-8-2-9-29-62)40-24-41-72(90)63-30-10-3-11-31-63/h1-58H/i16D,17D,18D,19D,20D,21D,22D,23D,36D,37D,38D,39D,44D,45D,46D,47D.

What are the key properties of 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile?

3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile has a molecular weight of 1248.41 g/mol, XLogP of 21.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,14-bis(2,6-diphenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-phenylbenzonitrile is sourced from PubChem (CID 170529912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).