[4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane

C28H22F3N4OP — CID 178024817

About [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane

[4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane (PubChem CID 178024817) has the molecular formula C28H22F3N4OP and a molecular weight of 518.48 g/mol. Its IUPAC name is [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane.

Molecular Properties

• Compound Name: [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane
• PubChem CID: 178024817
• Molecular Formula: C28H22F3N4OP
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.15
• IUPAC Name: [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane
• SMILES: CP(C)c1ccc(-c2ccc3nc4n(c3c2)C2CC4n3ccnc3-c3cccc(OC(F)F)c32)cc1F
• InChI: InChI=1S/C28H22F3N4OP/c1-37(2)24-9-7-15(12-18(24)29)16-6-8-19-20(13-16)35-21-14-22(27(35)33-19)34-11-10-32-26(34)17-4-3-5-23(25(17)21)36-28(30)31/h3-13,21-22,28H,14H2,1-2H3
• InChIKey: OKJMAOSDWDRYHC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane?

The IUPAC name of [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane (CID 178024817) is [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane.

What is the SMILES notation for [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane?

The canonical SMILES for [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane is CP(C)c1ccc(-c2ccc3nc4n(c3c2)C2CC4n3ccnc3-c3cccc(OC(F)F)c32)cc1F.

What is the InChIKey of [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane?

The InChIKey is OKJMAOSDWDRYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N4OP/c1-37(2)24-9-7-15(12-18(24)29)16-6-8-19-20(13-16)35-21-14-22(27(35)33-19)34-11-10-32-26(34)17-4-3-5-23(25(17)21)36-28(30)31/h3-13,21-22,28H,14H2,1-2H3.

What are the key properties of [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane?

[4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane has a molecular weight of 518.48 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane is sourced from PubChem (CID 178024817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).