11-methyl-4,18-bis(2-phenylphenyl)-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

C67H47BN2 — CID 165152756

About 11-methyl-4,18-bis(2-phenylphenyl)-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

11-methyl-4,18-bis(2-phenylphenyl)-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 165152756) has the molecular formula C67H47BN2 and a molecular weight of 890.94 g/mol. Its IUPAC name is 11-methyl-4,18-bis(2-phenylphenyl)-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: 11-methyl-4,18-bis(2-phenylphenyl)-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: 165152756
• Molecular Formula: C67H47BN2
• Molecular Weight: 890.94 g/mol
• Exact Mass: 890.38
• IUPAC Name: 11-methyl-4,18-bis(2-phenylphenyl)-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: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1ccc(-c4ccccc4-c4ccccc4)cc1B3c1cc(-c3ccccc3-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C67H47BN2/c1-46-42-65-67-66(43-46)70(56-38-32-50(33-39-56)48-20-8-3-9-21-48)64-41-35-54(60-29-17-15-27-58(60)52-24-12-5-13-25-52)45-62(64)68(67)61-44-53(59-28-16-14-26-57(59)51-22-10-4-11-23-51)34-40-63(61)69(65)55-36-30-49(31-37-55)47-18-6-2-7-19-47/h2-45H,1H3
• InChIKey: WERYLYHPYMUFJU-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.94
LogP ≤ 5	16.08
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 11-methyl-4,18-bis(2-phenylphenyl)-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 11-methyl-4,18-bis(2-phenylphenyl)-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 165152756) is 11-methyl-4,18-bis(2-phenylphenyl)-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 11-methyl-4,18-bis(2-phenylphenyl)-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 11-methyl-4,18-bis(2-phenylphenyl)-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 Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1ccc(-c4ccccc4-c4ccccc4)cc1B3c1cc(-c3ccccc3-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-methyl-4,18-bis(2-phenylphenyl)-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 WERYLYHPYMUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47BN2/c1-46-42-65-67-66(43-46)70(56-38-32-50(33-39-56)48-20-8-3-9-21-48)64-41-35-54(60-29-17-15-27-58(60)52-24-12-5-13-25-52)45-62(64)68(67)61-44-53(59-28-16-14-26-57(59)51-22-10-4-11-23-51)34-40-63(61)69(65)55-36-30-49(31-37-55)47-18-6-2-7-19-47/h2-45H,1H3.

What are the key properties of 11-methyl-4,18-bis(2-phenylphenyl)-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?

11-methyl-4,18-bis(2-phenylphenyl)-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 890.94 g/mol, XLogP of 16.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-4,18-bis(2-phenylphenyl)-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 165152756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).