CID 11815671

C44H24F24FeOP2+2 — CID 11815671

IUPAC—
SMILESC[C@@H](OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C39H19F24OP2.C5H5.Fe/c1-17(64-66(28-13-22(36(52,53)54)7-23(14-28)37(55,56)57)29-15-24(38(58,59)60)8-25(16-29)39(61,62)63)30-3-2-4-31(30)65(26-9-18(32(40,41)42)5-19(10-26)33(43,44)45)27-11-20(34(46,47)48)6-21(12-27)35(49,50)51;1-2-4-5-3-1;/h2-17H,1H3;1-5H;/q;;+2/t17-;;/m1../s1
InChIKeyWVPFNPNQNKJWSM-ZEECNFPPSA-N
MW1142.42 g/mol
LogP15.47
Rot. Bonds8

About CID 11815671

CID 11815671 (PubChem CID 11815671) has the molecular formula C44H24F24FeOP2+2 and a molecular weight of 1142.42 g/mol.

Molecular Properties

Compound NameCID 11815671
PubChem CID11815671
Molecular FormulaC44H24F24FeOP2+2
Molecular Weight1142.42 g/mol
Exact Mass1142.03
IUPAC Name—
SMILESC[C@@H](OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C39H19F24OP2.C5H5.Fe/c1-17(64-66(28-13-22(36(52,53)54)7-23(14-28)37(55,56)57)29-15-24(38(58,59)60)8-25(16-29)39(61,62)63)30-3-2-4-31(30)65(26-9-18(32(40,41)42)5-19(10-26)33(43,44)45)27-11-20(34(46,47)48)6-21(12-27)35(49,50)51;1-2-4-5-3-1;/h2-17H,1H3;1-5H;/q;;+2/t17-;;/m1../s1
InChIKeyWVPFNPNQNKJWSM-ZEECNFPPSA-N
XLogP15.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.42
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11815671?
The IUPAC name of CID 11815671 (CID 11815671) is not available.
What is the SMILES notation for CID 11815671?
The canonical SMILES for CID 11815671 is C[C@@H](OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C]1[CH][CH][CH][C]1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11815671?
The InChIKey is WVPFNPNQNKJWSM-ZEECNFPPSA-N. The full InChI is InChI=1S/C39H19F24OP2.C5H5.Fe/c1-17(64-66(28-13-22(36(52,53)54)7-23(14-28)37(55,56)57)29-15-24(38(58,59)60)8-25(16-29)39(61,62)63)30-3-2-4-31(30)65(26-9-18(32(40,41)42)5-19(10-26)33(43,44)45)27-11-20(34(46,47)48)6-21(12-27)35(49,50)51;1-2-4-5-3-1;/h2-17H,1H3;1-5H;/q;;+2/t17-;;/m1../s1.
What are the key properties of CID 11815671?
CID 11815671 has a molecular weight of 1142.42 g/mol, XLogP of 15.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11815671 is sourced from PubChem (CID 11815671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).