8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene

C102H67BN4 — CID 177115285

About 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene

8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene (PubChem CID 177115285) has the molecular formula C102H67BN4 and a molecular weight of 1359.50 g/mol. Its IUPAC name is 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene
• PubChem CID: 177115285
• Molecular Formula: C102H67BN4
• Molecular Weight: 1359.50 g/mol
• Exact Mass: 1358.55
• IUPAC Name: 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3N3c4cc(-n5c6ccccc6c6cccc(-c7ccccc7)c65)ccc4B4c5ccc(-n6c7ccccc7c7cccc(-c8ccccc8)c76)cc5N(c5ccccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C102H67BN4/c1-7-30-68(31-8-1)74-60-75(69-32-9-2-10-33-69)63-78(62-74)82-42-19-23-50-92(82)106-96-54-29-55-97-100(96)103(90-58-56-80(66-98(90)106)104-94-52-25-21-44-86(94)88-48-27-46-84(101(88)104)72-38-15-5-16-39-72)91-59-57-81(105-95-53-26-22-45-87(95)89-49-28-47-85(102(89)105)73-40-17-6-18-41-73)67-99(91)107(97)93-51-24-20-43-83(93)79-64-76(70-34-11-3-12-35-70)61-77(65-79)71-36-13-4-14-37-71/h1-67H
• InChIKey: UICMMKKWXGRREK-UHFFFAOYSA-N
• XLogP: 25.30
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.50
LogP ≤ 5	25.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene?

The IUPAC name of 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene (CID 177115285) is 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene.

What is the SMILES notation for 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene?

The canonical SMILES for 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3N3c4cc(-n5c6ccccc6c6cccc(-c7ccccc7)c65)ccc4B4c5ccc(-n6c7ccccc7c7cccc(-c8ccccc8)c76)cc5N(c5ccccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc3c54)c2)cc1.

What is the InChIKey of 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene?

The InChIKey is UICMMKKWXGRREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H67BN4/c1-7-30-68(31-8-1)74-60-75(69-32-9-2-10-33-69)63-78(62-74)82-42-19-23-50-92(82)106-96-54-29-55-97-100(96)103(90-58-56-80(66-98(90)106)104-94-52-25-21-44-86(94)88-48-27-46-84(101(88)104)72-38-15-5-16-39-72)91-59-57-81(105-95-53-26-22-45-87(95)89-49-28-47-85(102(89)105)73-40-17-6-18-41-73)67-99(91)107(97)93-51-24-20-43-83(93)79-64-76(70-34-11-3-12-35-70)61-77(65-79)71-36-13-4-14-37-71/h1-67H.

What are the key properties of 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene?

8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene has a molecular weight of 1359.50 g/mol, XLogP of 25.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-yl)-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-nonaene is sourced from PubChem (CID 177115285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).