8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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

C90H91BN4 — CID 177276734

About 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 177276734) has the molecular formula C90H91BN4 and a molecular weight of 1239.56 g/mol. Its IUPAC name is 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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: 177276734
• Molecular Formula: C90H91BN4
• Molecular Weight: 1239.56 g/mol
• Exact Mass: 1238.73
• IUPAC Name: 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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: CC(C)(C)c1ccc(-c2ccc(N3c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc4B4c5ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C90H91BN4/c1-85(2,3)60-30-22-56(23-31-60)58-26-38-66(39-27-58)92-76-20-19-21-77-84(76)91(74-48-42-68(54-82(74)92)94-78-50-62(87(7,8)9)34-44-70(78)71-45-35-63(51-79(71)94)88(10,11)12)75-49-43-69(55-83(75)93(77)67-40-28-59(29-41-67)57-24-32-61(33-25-57)86(4,5)6)95-80-52-64(89(13,14)15)36-46-72(80)73-47-37-65(53-81(73)95)90(16,17)18/h19-55H,1-18H3
• InChIKey: SLXJBNZTVYIGNM-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.56
LogP ≤ 5	23.08
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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 177276734) is 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 CC(C)(C)c1ccc(-c2ccc(N3c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc4B4c5ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cccc3c54)cc2)cc1.

What is the InChIKey of 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 SLXJBNZTVYIGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H91BN4/c1-85(2,3)60-30-22-56(23-31-60)58-26-38-66(39-27-58)92-76-20-19-21-77-84(76)91(74-48-42-68(54-82(74)92)94-78-50-62(87(7,8)9)34-44-70(78)71-45-35-63(51-79(71)94)88(10,11)12)75-49-43-69(55-83(75)93(77)67-40-28-59(29-41-67)57-24-32-61(33-25-57)86(4,5)6)95-80-52-64(89(13,14)15)36-46-72(80)73-47-37-65(53-81(73)95)90(16,17)18/h19-55H,1-18H3.

What are the key properties of 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 1239.56 g/mol, XLogP of 23.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-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 177276734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).