4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C68H57BN2 — CID 168759946

About 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 168759946) has the molecular formula C68H57BN2 and a molecular weight of 913.03 g/mol. Its IUPAC name is 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 168759946
• Molecular Formula: C68H57BN2
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.46
• IUPAC Name: 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccccc1)N(c1cccc(-c3ccccc3)c1)c1cc(-c3ccccc3)cc3c1B2c1cc(C(C)(C)C)c(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C68H57BN2/c1-67(2,3)58-44-60-62(42-56(58)49-30-18-10-19-31-49)70(54-36-22-34-51(38-54)46-24-12-7-13-25-46)64-40-53(48-28-16-9-17-29-48)41-65-66(64)69(60)61-45-59(68(4,5)6)57(50-32-20-11-21-33-50)43-63(61)71(65)55-37-23-35-52(39-55)47-26-14-8-15-27-47/h7-45H,1-6H3
• InChIKey: YTKVVAIJECOPDT-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168759946) is 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c(cc1-c1ccccc1)N(c1cccc(-c3ccccc3)c1)c1cc(-c3ccccc3)cc3c1B2c1cc(C(C)(C)C)c(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1.

What is the InChIKey of 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is YTKVVAIJECOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2/c1-67(2,3)58-44-60-62(42-56(58)49-30-18-10-19-31-49)70(54-36-22-34-51(38-54)46-24-12-7-13-25-46)64-40-53(48-28-16-9-17-29-48)41-65-66(64)69(60)61-45-59(68(4,5)6)57(50-32-20-11-21-33-50)43-63(61)71(65)55-37-23-35-52(39-55)47-26-14-8-15-27-47/h7-45H,1-6H3.

What are the key properties of 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 913.03 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-5,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 168759946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).