bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)

C38H16F24FeN4P2 — CID 157499774

About bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)

bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+) (PubChem CID 157499774) has the molecular formula C38H16F24FeN4P2 and a molecular weight of 1102.32 g/mol. Its IUPAC name is bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+).

Molecular Properties

• Compound Name: bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)
• PubChem CID: 157499774
• Molecular Formula: C38H16F24FeN4P2
• Molecular Weight: 1102.32 g/mol
• Exact Mass: 1101.98
• IUPAC Name: bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)
• SMILES: FC(F)(F)c1ccc(P(c2ccc[cH-]2)c2ccc(C(F)(F)F)nc2C(F)(F)F)c(C(F)(F)F)n1.FC(F)(F)c1ccc(P(c2ccc[cH-]2)c2ccc(C(F)(F)F)nc2C(F)(F)F)c(C(F)(F)F)n1.[Fe+2]
• InChI: InChI=1S/2C19H8F12N2P.Fe/c2*20-16(21,22)12-7-5-10(14(32-12)18(26,27)28)34(9-3-1-2-4-9)11-6-8-13(17(23,24)25)33-15(11)19(29,30)31;/h2*1-8H;/q2*-1;+2
• InChIKey: BYGQHJAMHSLYQM-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.32
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)?

The IUPAC name of bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+) (CID 157499774) is bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+).

What is the SMILES notation for bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)?

The canonical SMILES for bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+) is FC(F)(F)c1ccc(P(c2ccc[cH-]2)c2ccc(C(F)(F)F)nc2C(F)(F)F)c(C(F)(F)F)n1.FC(F)(F)c1ccc(P(c2ccc[cH-]2)c2ccc(C(F)(F)F)nc2C(F)(F)F)c(C(F)(F)F)n1.[Fe+2].

What is the InChIKey of bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)?

The InChIKey is BYGQHJAMHSLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H8F12N2P.Fe/c2*20-16(21,22)12-7-5-10(14(32-12)18(26,27)28)34(9-3-1-2-4-9)11-6-8-13(17(23,24)25)33-15(11)19(29,30)31;/h2*1-8H;/q2*-1;+2.

What are the key properties of bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+)?

bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+) has a molecular weight of 1102.32 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis[2,6-bis(trifluoromethyl)-3-pyridinyl]-cyclopenta-1,3-dien-1-ylphosphane);iron(2+) is sourced from PubChem (CID 157499774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).