5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene

C96H61BN6 — CID 176827464

About 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene

5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene (PubChem CID 176827464) has the molecular formula C96H61BN6 and a molecular weight of 1309.40 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene.

Molecular Properties

• Compound Name: 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene
• PubChem CID: 176827464
• Molecular Formula: C96H61BN6
• Molecular Weight: 1309.40 g/mol
• Exact Mass: 1308.51
• IUPAC Name: 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2-n2c5ccccc5c5ccccc52)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C96H61BN6/c1-2-28-62(29-3-1)63-58-94-96-95(59-63)103(91-53-27-15-41-77(91)75-39-13-25-51-89(75)101-86-48-22-10-36-72(86)73-37-11-23-49-87(73)101)93-61-65(99-82-44-18-6-32-68(82)69-33-7-19-45-83(69)99)55-57-79(93)97(96)78-56-54-64(98-80-42-16-4-30-66(80)67-31-5-17-43-81(67)98)60-92(78)102(94)90-52-26-14-40-76(90)74-38-12-24-50-88(74)100-84-46-20-8-34-70(84)71-35-9-21-47-85(71)100/h1-61H
• InChIKey: NNFCEJFUFSQUTP-UHFFFAOYSA-N
• XLogP: 23.16
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.40
LogP ≤ 5	23.16
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 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene?

The IUPAC name of 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene (CID 176827464) is 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene.

What is the SMILES notation for 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene?

The canonical SMILES for 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2-n2c5ccccc5c5ccccc52)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene?

The InChIKey is NNFCEJFUFSQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61BN6/c1-2-28-62(29-3-1)63-58-94-96-95(59-63)103(91-53-27-15-41-77(91)75-39-13-25-51-89(75)101-86-48-22-10-36-72(86)73-37-11-23-49-87(73)101)93-61-65(99-82-44-18-6-32-68(82)69-33-7-19-45-83(69)99)55-57-79(93)97(96)78-56-54-64(98-80-42-16-4-30-66(80)67-31-5-17-43-81(67)98)60-92(78)102(94)90-52-26-14-40-76(90)74-38-12-24-50-88(74)100-84-46-20-8-34-70(84)71-35-9-21-47-85(71)100/h1-61H.

What are the key properties of 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene?

5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene has a molecular weight of 1309.40 g/mol, XLogP of 23.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-phenyl-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-nonaene is sourced from PubChem (CID 176827464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).