4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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

C86H80BN3 — CID 171425875

About 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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

4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 171425875) has the molecular formula C86H80BN3 and a molecular weight of 1166.42 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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: 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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: 171425875
• Molecular Formula: C86H80BN3
• Molecular Weight: 1166.42 g/mol
• Exact Mass: 1165.64
• IUPAC Name: 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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)c1ccccc1-c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc3)c3cc(-c4ccccc4)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C86H80BN3/c1-82(2,3)68-26-18-15-23-65(68)60-35-44-77-74(51-60)87-73-43-40-64(90-75-27-19-16-24-66(75)67-25-17-20-28-76(67)90)54-78(73)89(63-38-31-57(32-39-63)59-34-42-70-72(50-59)86(10,11)48-46-84(70,6)7)80-53-61(55-21-13-12-14-22-55)52-79(81(80)87)88(77)62-36-29-56(30-37-62)58-33-41-69-71(49-58)85(8,9)47-45-83(69,4)5/h12-44,49-54H,45-48H2,1-11H3
• InChIKey: YJGWNXIHKOOQHF-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.42
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 171425875) is 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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)c1ccccc1-c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc3)c3cc(-c4ccccc4)cc(c31)N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 YJGWNXIHKOOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80BN3/c1-82(2,3)68-26-18-15-23-65(68)60-35-44-77-74(51-60)87-73-43-40-64(90-75-27-19-16-24-66(75)67-25-17-20-28-76(67)90)54-78(73)89(63-38-31-57(32-39-63)59-34-42-70-72(50-59)86(10,11)48-46-84(70,6)7)80-53-61(55-21-13-12-14-22-55)52-79(81(80)87)88(77)62-36-29-56(30-37-62)58-33-41-69-71(49-58)85(8,9)47-45-83(69,4)5/h12-44,49-54H,45-48H2,1-11H3.

What are the key properties of 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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?

4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 1166.42 g/mol, XLogP of 21.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-tert-butylphenyl)-17-carbazol-9-yl-11-phenyl-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 171425875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).