5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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

C68H56BN3 — CID 164936332

About 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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

5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 164936332) has the molecular formula C68H56BN3 and a molecular weight of 926.03 g/mol. Its IUPAC name is 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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: 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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: 164936332
• Molecular Formula: C68H56BN3
• Molecular Weight: 926.03 g/mol
• Exact Mass: 925.46
• IUPAC Name: 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C68H56BN3/c1-67(2,3)51-31-37-58-62(43-51)71(54-33-26-47(27-34-54)45-18-10-7-11-19-45)64-41-50(49-30-39-61-57(40-49)56-24-16-17-25-60(56)70(61)53-22-14-9-15-23-53)42-65-66(64)69(58)59-38-32-52(68(4,5)6)44-63(59)72(65)55-35-28-48(29-36-55)46-20-12-8-13-21-46/h7-44H,1-6H3
• InChIKey: AOXXEJDJBYWRRD-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.03
LogP ≤ 5	16.46
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 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 164936332) is 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 AOXXEJDJBYWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56BN3/c1-67(2,3)51-31-37-58-62(43-51)71(54-33-26-47(27-34-54)45-18-10-7-11-19-45)64-41-50(49-30-39-61-57(40-49)56-24-16-17-25-60(56)70(61)53-22-14-9-15-23-53)42-65-66(64)69(58)59-38-32-52(68(4,5)6)44-63(59)72(65)55-35-28-48(29-36-55)46-20-12-8-13-21-46/h7-44H,1-6H3.

What are the key properties of 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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?

5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 926.03 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 164936332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).