11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene

C50H46B2N2 — CID 153251087

About 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene

11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene (PubChem CID 153251087) has the molecular formula C50H46B2N2 and a molecular weight of 696.56 g/mol. Its IUPAC name is 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene.

Molecular Properties

• Compound Name: 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
• PubChem CID: 153251087
• Molecular Formula: C50H46B2N2
• Molecular Weight: 696.56 g/mol
• Exact Mass: 696.38
• IUPAC Name: 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
• SMILES: CCCCc1ccccc1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B(c1ccccc1CCCC)c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C50H46B2N2/c1-3-5-21-37-23-13-15-29-41(37)51-43-31-17-19-33-47(43)53(39-25-9-7-10-26-39)49-36-50-46(35-45(49)51)52(42-30-16-14-24-38(42)22-6-4-2)44-32-18-20-34-48(44)54(50)40-27-11-8-12-28-40/h7-20,23-36H,3-6,21-22H2,1-2H3
• InChIKey: WTIMQAIYKNJTNU-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.56
LogP ≤ 5	8.97
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 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?

The IUPAC name of 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene (CID 153251087) is 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene.

What is the SMILES notation for 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?

The canonical SMILES for 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene is CCCCc1ccccc1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B(c1ccccc1CCCC)c1ccccc1N3c1ccccc1.

What is the InChIKey of 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?

The InChIKey is WTIMQAIYKNJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46B2N2/c1-3-5-21-37-23-13-15-29-41(37)51-43-31-17-19-33-47(43)53(39-25-9-7-10-26-39)49-36-50-46(35-45(49)51)52(42-30-16-14-24-38(42)22-6-4-2)44-32-18-20-34-48(44)54(50)40-27-11-8-12-28-40/h7-20,23-36H,3-6,21-22H2,1-2H3.

What are the key properties of 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene?

11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene has a molecular weight of 696.56 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene is sourced from PubChem (CID 153251087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).