CID 146028667

C32H38F6FeO2P2+ — CID 146028667

IUPAC—
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C@@H]2C[C@@H]2[CH][CH]1.[Fe+2]
InChIInChI=1S/C22H29P.C8H9.2CO.F6P.Fe/c1-17(2)21-15-14-18(3)16-22(21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-4-7-6-8(7)5-3-1;2*1-2;1-7(2,3,4,5)6;/h4-13,17-18,21-22H,14-16H2,1-3H3;1-5,7-8H,6H2;;;;/q;;;;-1;+2/t18-,21-,22+;7-,8+;;;;/m1...../s1
InChIKeyGMAYBPSXOAROAG-APLMPIQYSA-N
MW686.44 g/mol
LogP10.54
Rot. Bonds4

About CID 146028667

CID 146028667 (PubChem CID 146028667) has the molecular formula C32H38F6FeO2P2+ and a molecular weight of 686.44 g/mol.

Molecular Properties

Compound NameCID 146028667
PubChem CID146028667
Molecular FormulaC32H38F6FeO2P2+
Molecular Weight686.44 g/mol
Exact Mass686.16
IUPAC Name—
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C@@H]2C[C@@H]2[CH][CH]1.[Fe+2]
InChIInChI=1S/C22H29P.C8H9.2CO.F6P.Fe/c1-17(2)21-15-14-18(3)16-22(21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-4-7-6-8(7)5-3-1;2*1-2;1-7(2,3,4,5)6;/h4-13,17-18,21-22H,14-16H2,1-3H3;1-5,7-8H,6H2;;;;/q;;;;-1;+2/t18-,21-,22+;7-,8+;;;;/m1...../s1
InChIKeyGMAYBPSXOAROAG-APLMPIQYSA-N
XLogP10.54
TPSA39.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.44
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 98053481
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 2734569
cyclopentane;diphenyl-(2-propan-2-ylcyclopentyl)phosphane
CID 90737985
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
bis(5-methyl-2-propan-2-ylcyclohexyl)-phenyl-phosphanylphosphanium
CID 88798842
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid
CID 102219109
(5-methyl-2-propan-2-ylcyclohexyl)-phenylphosphane
CID 16695575
CID 10277160
CID 10277160
CID 10096491
CID 10096491
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978

Frequently Asked Questions

What is the IUPAC name of CID 146028667?
The IUPAC name of CID 146028667 (CID 146028667) is not available.
What is the SMILES notation for CID 146028667?
The canonical SMILES for CID 146028667 is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C@@H]2C[C@@H]2[CH][CH]1.[Fe+2].
What is the InChIKey of CID 146028667?
The InChIKey is GMAYBPSXOAROAG-APLMPIQYSA-N. The full InChI is InChI=1S/C22H29P.C8H9.2CO.F6P.Fe/c1-17(2)21-15-14-18(3)16-22(21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-4-7-6-8(7)5-3-1;2*1-2;1-7(2,3,4,5)6;/h4-13,17-18,21-22H,14-16H2,1-3H3;1-5,7-8H,6H2;;;;/q;;;;-1;+2/t18-,21-,22+;7-,8+;;;;/m1...../s1.
What are the key properties of CID 146028667?
CID 146028667 has a molecular weight of 686.44 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146028667 is sourced from PubChem (CID 146028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).