4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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

C98H75BN4 — CID 177115046

About 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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

4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 177115046) has the molecular formula C98H75BN4 and a molecular weight of 1319.52 g/mol. Its IUPAC name is 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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: 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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: 177115046
• Molecular Formula: C98H75BN4
• Molecular Weight: 1319.52 g/mol
• Exact Mass: 1318.61
• IUPAC Name: 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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: CC(C)(C)c1cccc2c3ccccc3n(-c3ccc4c(c3)B3c5cc(-n6c7ccccc7c7cccc(C(C)(C)C)c76)ccc5N(c5ccccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc(c53)N4c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c12
• InChI: InChI=1S/C98H75BN4/c1-97(2,3)82-44-27-42-80-78-40-21-25-48-88(78)100(95(80)82)74-52-54-90-84(62-74)99-85-63-75(101-89-49-26-22-41-79(89)81-43-28-45-83(96(81)101)98(4,5)6)53-55-91(85)103(87-47-24-20-39-77(87)73-60-70(66-34-15-9-16-35-66)57-71(61-73)67-36-17-10-18-37-67)93-51-29-50-92(94(93)99)102(90)86-46-23-19-38-76(86)72-58-68(64-30-11-7-12-31-64)56-69(59-72)65-32-13-8-14-33-65/h7-63H,1-6H3
• InChIKey: POOIUEOGLRUFMV-UHFFFAOYSA-N
• XLogP: 24.56
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.52
LogP ≤ 5	24.56
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 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 177115046) is 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 CC(C)(C)c1cccc2c3ccccc3n(-c3ccc4c(c3)B3c5cc(-n6c7ccccc7c7cccc(C(C)(C)C)c76)ccc5N(c5ccccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cccc(c53)N4c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c12.

What is the InChIKey of 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 POOIUEOGLRUFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H75BN4/c1-97(2,3)82-44-27-42-80-78-40-21-25-48-88(78)100(95(80)82)74-52-54-90-84(62-74)99-85-63-75(101-89-49-26-22-41-79(89)81-43-28-45-83(96(81)101)98(4,5)6)53-55-91(85)103(87-47-24-20-39-77(87)73-60-70(66-34-15-9-16-35-66)57-71(61-73)67-36-17-10-18-37-67)93-51-29-50-92(94(93)99)102(90)86-46-23-19-38-76(86)72-58-68(64-30-11-7-12-31-64)56-69(59-72)65-32-13-8-14-33-65/h7-63H,1-6H3.

What are the key properties of 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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?

4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 1319.52 g/mol, XLogP of 24.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(1-tert-butylcarbazol-9-yl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 177115046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).