CID 16658128

C66H48BF24FeIrNOP+ — CID 16658128

IUPAC—
SMILESC[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Ir]
InChIInChI=1S/C32H12BF24.C21H19NOP.C8H12.C5H5.Fe.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-16-15-23-21(22-16)19-13-8-14-20(19)24(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;2-14,16H,15H2,1H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;+2;/t;16-;;;;/m.0..../s1
InChIKeyMEGFQAXEHLTQJU-NKLKMKEXSA-N
MW1616.92 g/mol
LogP18.28
Rot. Bonds8

About CID 16658128

CID 16658128 (PubChem CID 16658128) has the molecular formula C66H48BF24FeIrNOP+ and a molecular weight of 1616.92 g/mol.

Molecular Properties

Compound NameCID 16658128
PubChem CID16658128
Molecular FormulaC66H48BF24FeIrNOP+
Molecular Weight1616.92 g/mol
Exact Mass1617.22
IUPAC Name—
SMILESC[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Ir]
InChIInChI=1S/C32H12BF24.C21H19NOP.C8H12.C5H5.Fe.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-16-15-23-21(22-16)19-13-8-14-20(19)24(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;2-14,16H,15H2,1H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;+2;/t;16-;;;;/m.0..../s1
InChIKeyMEGFQAXEHLTQJU-NKLKMKEXSA-N
XLogP18.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.92
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 16658128?
The IUPAC name of CID 16658128 (CID 16658128) is not available.
What is the SMILES notation for CID 16658128?
The canonical SMILES for CID 16658128 is C[C@H]1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Ir].
What is the InChIKey of CID 16658128?
The InChIKey is MEGFQAXEHLTQJU-NKLKMKEXSA-N. The full InChI is InChI=1S/C32H12BF24.C21H19NOP.C8H12.C5H5.Fe.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-16-15-23-21(22-16)19-13-8-14-20(19)24(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;;/h1-12H;2-14,16H,15H2,1H3;1-2,7-8H,3-6H2;1-5H;;/q-1;;;;+2;/t;16-;;;;/m.0..../s1.
What are the key properties of CID 16658128?
CID 16658128 has a molecular weight of 1616.92 g/mol, XLogP of 18.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16658128 is sourced from PubChem (CID 16658128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).