5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene

C83H54BN5 — CID 170529858

About 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene

5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene (PubChem CID 170529858) has the molecular formula C83H54BN5 and a molecular weight of 1132.19 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene.

Molecular Properties

• Compound Name: 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene
• PubChem CID: 170529858
• Molecular Formula: C83H54BN5
• Molecular Weight: 1132.19 g/mol
• Exact Mass: 1131.45
• IUPAC Name: 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1
• InChI: InChI=1S/C83H54BN5/c1-5-24-55(25-6-1)63-37-21-38-64(56-26-7-2-8-27-56)82(63)88-77-52-61(86-73-41-17-13-33-67(73)68-34-14-18-42-74(68)86)45-47-71(77)84-72-48-46-62(87-75-43-19-15-35-69(75)70-36-16-20-44-76(70)87)53-78(72)89(80-51-60(50-79(88)81(80)84)59-32-23-49-85-54-59)83-65(57-28-9-3-10-29-57)39-22-40-66(83)58-30-11-4-12-31-58/h1-54H
• InChIKey: HFEHMMQYHXLIBE-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.19
LogP ≤ 5	19.69
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 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene?

The IUPAC name of 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene (CID 170529858) is 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene.

What is the SMILES notation for 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene?

The canonical SMILES for 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5cccnc5)cc2c43)cc1.

What is the InChIKey of 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene?

The InChIKey is HFEHMMQYHXLIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H54BN5/c1-5-24-55(25-6-1)63-37-21-38-64(56-26-7-2-8-27-56)82(63)88-77-52-61(86-73-41-17-13-33-67(73)68-34-14-18-42-74(68)86)45-47-71(77)84-72-48-46-62(87-75-43-19-15-35-69(75)70-36-16-20-44-76(70)87)53-78(72)89(80-51-60(50-79(88)81(80)84)59-32-23-49-85-54-59)83-65(57-28-9-3-10-29-57)39-22-40-66(83)58-30-11-4-12-31-58/h1-54H.

What are the key properties of 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene?

5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene has a molecular weight of 1132.19 g/mol, XLogP of 19.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-pyridin-3-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-nonaene is sourced from PubChem (CID 170529858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).