6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine

C29H17F6N2O3P — CID 174767585

IUPAC6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine
SMILESCP(=O)(Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12)Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C29H17F6N2O3P/c1-41(38,39-26-22-14-16(28(30,31)32)10-12-18(22)20-6-2-4-8-24(20)36-26)40-27-23-15-17(29(33,34)35)11-13-19(23)21-7-3-5-9-25(21)37-27/h2-15H,1H3
InChIKeyQRBPUQPFQINBHW-UHFFFAOYSA-N
MW586.43 g/mol
LogP9.41
Rot. Bonds4

About 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine

6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine (PubChem CID 174767585) has the molecular formula C29H17F6N2O3P and a molecular weight of 586.43 g/mol. Its IUPAC name is 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine.

Molecular Properties

Compound Name6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine
PubChem CID174767585
Molecular FormulaC29H17F6N2O3P
Molecular Weight586.43 g/mol
Exact Mass586.09
IUPAC Name6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine
SMILESCP(=O)(Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12)Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C29H17F6N2O3P/c1-41(38,39-26-22-14-16(28(30,31)32)10-12-18(22)20-6-2-4-8-24(20)36-26)40-27-23-15-17(29(33,34)35)11-13-19(23)21-7-3-5-9-25(21)37-27/h2-15H,1H3
InChIKeyQRBPUQPFQINBHW-UHFFFAOYSA-N
XLogP9.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine?
The IUPAC name of 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine (CID 174767585) is 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine.
What is the SMILES notation for 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine?
The canonical SMILES for 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine is CP(=O)(Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12)Oc1nc2ccccc2c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine?
The InChIKey is QRBPUQPFQINBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N2O3P/c1-41(38,39-26-22-14-16(28(30,31)32)10-12-18(22)20-6-2-4-8-24(20)36-26)40-27-23-15-17(29(33,34)35)11-13-19(23)21-7-3-5-9-25(21)37-27/h2-15H,1H3.
What are the key properties of 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine?
6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine has a molecular weight of 586.43 g/mol, XLogP of 9.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[8-(trifluoromethyl)phenanthridin-6-yl]oxyphosphoryl]oxy-8-(trifluoromethyl)phenanthridine is sourced from PubChem (CID 174767585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).