28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one

C27H34F3N6O2P — CID 176511186

About 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one

28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one (PubChem CID 176511186) has the molecular formula C27H34F3N6O2P and a molecular weight of 562.58 g/mol. Its IUPAC name is 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one.

Molecular Properties

• Compound Name: 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one
• PubChem CID: 176511186
• Molecular Formula: C27H34F3N6O2P
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.24
• IUPAC Name: 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one
• SMILES: CN1CCCCN2CCCCC(C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
• InChI: InChI=1S/C27H34F3N6O2P/c1-35-11-6-7-13-36-12-5-4-8-17(16-36)33-26-32-15-21(27(28,29)30)22(34-26)20-14-31-23-18(20)9-10-19(25(35)37)24(23)39(2,3)38/h9-10,14-15,17,31H,4-8,11-13,16H2,1-3H3,(H,32,33,34)
• InChIKey: AXPPFAXICUWCCP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one?

The IUPAC name of 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one (CID 176511186) is 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one.

What is the SMILES notation for 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one?

The canonical SMILES for 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one is CN1CCCCN2CCCCC(C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O.

What is the InChIKey of 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one?

The InChIKey is AXPPFAXICUWCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N6O2P/c1-35-11-6-7-13-36-12-5-4-8-17(16-36)33-26-32-15-21(27(28,29)30)22(34-26)20-14-31-23-18(20)9-10-19(25(35)37)24(23)39(2,3)38/h9-10,14-15,17,31H,4-8,11-13,16H2,1-3H3,(H,32,33,34).

What are the key properties of 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one?

28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one has a molecular weight of 562.58 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one is sourced from PubChem (CID 176511186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).