11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene

C94H99BN4 — CID 177277056

About 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177277056) has the molecular formula C94H99BN4 and a molecular weight of 1295.67 g/mol. Its IUPAC name is 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 177277056
• Molecular Formula: C94H99BN4
• Molecular Weight: 1295.67 g/mol
• Exact Mass: 1294.80
• IUPAC Name: 11-tert-butyl-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),3,5,9,11,13(21),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)c5cc(C(C)(C)C)cc3c54)cc2)cc1
• InChI: InChI=1S/C94H99BN4/c1-88(2,3)62-30-22-58(23-31-62)60-26-38-69(39-27-60)96-83-56-71(98-79-50-64(90(7,8)9)34-44-73(79)74-45-35-65(51-80(74)98)91(10,11)12)42-48-77(83)95-78-49-43-72(99-81-52-66(92(13,14)15)36-46-75(81)76-47-37-67(53-82(76)99)93(16,17)18)57-84(78)97(86-55-68(94(19,20)21)54-85(96)87(86)95)70-40-28-61(29-41-70)59-24-32-63(33-25-59)89(4,5)6/h22-57H,1-21H3
• InChIKey: ABCYXJRMRKQNJF-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1295.67
LogP ≤ 5	24.38
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-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177277056) is 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-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),3,5,9,11,13(21),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)c5cc(C(C)(C)C)cc3c54)cc2)cc1.

What is the InChIKey of 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ABCYXJRMRKQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H99BN4/c1-88(2,3)62-30-22-58(23-31-62)60-26-38-69(39-27-60)96-83-56-71(98-79-50-64(90(7,8)9)34-44-73(79)74-45-35-65(51-80(74)98)91(10,11)12)42-48-77(83)95-78-49-43-72(99-81-52-66(92(13,14)15)36-46-75(81)76-47-37-67(53-82(76)99)93(16,17)18)57-84(78)97(86-55-68(94(19,20)21)54-85(96)87(86)95)70-40-28-61(29-41-70)59-24-32-63(33-25-59)89(4,5)6/h22-57H,1-21H3.

What are the key properties of 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1295.67 g/mol, XLogP of 24.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177277056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).