4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile

C93H85BN6 — CID 176649448

About 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile

4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649448) has the molecular formula C93H85BN6 and a molecular weight of 1297.56 g/mol. Its IUPAC name is 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649448
• Molecular Formula: C93H85BN6
• Molecular Weight: 1297.56 g/mol
• Exact Mass: 1296.69
• IUPAC Name: 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(C#N)c(-n4c5ccccc5c5ccccc54)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C93H85BN6/c1-89(2,3)60-33-42-79-71(47-60)72-48-61(90(4,5)6)34-43-80(72)96(79)67-38-40-75-84(54-67)98(65-27-23-26-58(46-65)57-24-17-16-18-25-57)86-51-64(93(13,14)15)52-87-88(86)94(75)76-41-39-68(97-81-44-35-62(91(7,8)9)49-73(81)74-50-63(92(10,11)12)36-45-82(74)97)55-85(76)99(87)66-37-32-59(56-95)83(53-66)100-77-30-21-19-28-69(77)70-29-20-22-31-78(70)100/h16-55H,1-15H3
• InChIKey: PNGFMMMJXHADKG-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.56
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile (CID 176649448) is 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile.

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

The canonical SMILES for 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile is CC(C)(C)c1cc2c3c(c1)N(c1ccc(C#N)c(-n4c5ccccc5c5ccccc54)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cccc(-c2ccccc2)c1.

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

The InChIKey is PNGFMMMJXHADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H85BN6/c1-89(2,3)60-33-42-79-71(47-60)72-48-61(90(4,5)6)34-43-80(72)96(79)67-38-40-75-84(54-67)98(65-27-23-26-58(46-65)57-24-17-16-18-25-57)86-51-64(93(13,14)15)52-87-88(86)94(75)76-41-39-68(97-81-44-35-62(91(7,8)9)49-73(81)74-50-63(92(10,11)12)36-45-82(74)97)55-85(76)99(87)66-37-32-59(56-95)83(53-66)100-77-30-21-19-28-69(77)70-29-20-22-31-78(70)100/h16-55H,1-15H3.

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

4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1297.56 g/mol, XLogP of 23.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3-phenylphenyl)-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-8-yl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).