11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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

C94H96BN3 — CID 171425424

About 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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

11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 171425424) has the molecular formula C94H96BN3 and a molecular weight of 1278.63 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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: 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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: 171425424
• Molecular Formula: C94H96BN3
• Molecular Weight: 1278.63 g/mol
• Exact Mass: 1277.77
• IUPAC Name: 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
• InChI: InChI=1S/C94H96BN3/c1-88(2,3)67-32-23-62(24-33-67)66-54-85-87-86(55-66)97(71-38-27-61(28-39-71)64-30-42-76-78(52-64)94(16,17)50-48-92(76,12)13)84-58-72(98-81-45-34-68(89(4,5)6)56-73(81)74-57-69(90(7,8)9)35-46-82(74)98)40-43-79(84)95(87)80-53-65(59-21-19-18-20-22-59)31-44-83(80)96(85)70-36-25-60(26-37-70)63-29-41-75-77(51-63)93(14,15)49-47-91(75,10)11/h18-46,51-58H,47-50H2,1-17H3
• InChIKey: IURKQAHQVHXOPC-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.63
LogP ≤ 5	24.12
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 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 171425424) is 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 IURKQAHQVHXOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H96BN3/c1-88(2,3)67-32-23-62(24-33-67)66-54-85-87-86(55-66)97(71-38-27-61(28-39-71)64-30-42-76-78(52-64)94(16,17)50-48-92(76,12)13)84-58-72(98-81-45-34-68(89(4,5)6)56-73(81)74-57-69(90(7,8)9)35-46-82(74)98)40-43-79(84)95(87)80-53-65(59-21-19-18-20-22-59)31-44-83(80)96(85)70-36-25-60(26-37-70)63-29-41-75-77(51-63)93(14,15)49-47-91(75,10)11/h18-46,51-58H,47-50H2,1-17H3.

What are the key properties of 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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?

11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 1278.63 g/mol, XLogP of 24.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-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 171425424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).