11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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

C96H91BN4 — CID 171425958

About 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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

11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425958) has the molecular formula C96H91BN4 and a molecular weight of 1311.62 g/mol. Its IUPAC name is 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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: 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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: 171425958
• Molecular Formula: C96H91BN4
• Molecular Weight: 1311.62 g/mol
• Exact Mass: 1310.73
• IUPAC Name: 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C96H91BN4/c1-91(2,3)66-51-65(52-67(56-66)92(4,5)6)64-37-46-86-81(55-64)97-80-45-42-70(100-82-27-19-15-23-72(82)73-24-16-20-28-83(73)100)57-87(80)99(69-40-33-61(34-41-69)63-36-44-77-79(54-63)96(13,14)50-48-94(77,9)10)89-59-71(101-84-29-21-17-25-74(84)75-26-18-22-30-85(75)101)58-88(90(89)97)98(86)68-38-31-60(32-39-68)62-35-43-76-78(53-62)95(11,12)49-47-93(76,7)8/h15-46,51-59H,47-50H2,1-14H3
• InChIKey: TVTATCFFXMSPJA-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.62
LogP ≤ 5	24.26
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 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425958) is 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 TVTATCFFXMSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H91BN4/c1-91(2,3)66-51-65(52-67(56-66)92(4,5)6)64-37-46-86-81(55-64)97-80-45-42-70(100-82-27-19-15-23-72(82)73-24-16-20-28-83(73)100)57-87(80)99(69-40-33-61(34-41-69)63-36-44-77-79(54-63)96(13,14)50-48-94(77,9)10)89-59-71(101-84-29-21-17-25-74(84)75-26-18-22-30-85(75)101)58-88(90(89)97)98(86)68-38-31-60(32-39-68)62-35-43-76-78(53-62)95(11,12)49-47-93(76,7)8/h15-46,51-59H,47-50H2,1-14H3.

What are the key properties of 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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?

11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 1311.62 g/mol, XLogP of 24.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-di(carbazol-9-yl)-4-(3,5-ditert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).