11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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

C54H39BN4 — CID 153293338

About 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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

11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 153293338) has the molecular formula C54H39BN4 and a molecular weight of 754.75 g/mol. Its IUPAC name is 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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: 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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: 153293338
• Molecular Formula: C54H39BN4
• Molecular Weight: 754.75 g/mol
• Exact Mass: 754.33
• IUPAC Name: 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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: CN1c2ccccc2B2c3ccccc3N(C)c3cc(-c4cccc(-c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)cc1c32
• InChI: InChI=1S/C54H39BN4/c1-58-49-27-14-12-25-45(49)55-46-26-13-15-28-50(46)59(2)52-34-43(33-51(58)53(52)55)39-23-16-24-40(29-39)47-35-48(57-54(56-47)38-21-10-5-11-22-38)44-31-41(36-17-6-3-7-18-36)30-42(32-44)37-19-8-4-9-20-37/h3-35H,1-2H3
• InChIKey: IFZSWEZBLZXAFO-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.75
LogP ≤ 5	11.16
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-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 153293338) is 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 CN1c2ccccc2B2c3ccccc3N(C)c3cc(-c4cccc(-c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)cc1c32.

What is the InChIKey of 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 IFZSWEZBLZXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BN4/c1-58-49-27-14-12-25-45(49)55-46-26-13-15-28-50(46)59(2)52-34-43(33-51(58)53(52)55)39-23-16-24-40(29-39)47-35-48(57-54(56-47)38-21-10-5-11-22-38)44-31-41(36-17-6-3-7-18-36)30-42(32-44)37-19-8-4-9-20-37/h3-35H,1-2H3.

What are the key properties of 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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?

11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 754.75 g/mol, XLogP of 11.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 153293338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).