CID 134991203

C34H31BrCuFePS — CID 134991203

IUPAC—
SMILESCC(C)(C)S[C]1[CH][CH][CH][C]1P(c1cccc2ccccc12)c1cccc2ccccc12.[CH]1[CH][CH][CH][CH]1.[Cu]Br.[Fe]
InChIInChI=1S/C29H26PS.C5H5.BrH.Cu.Fe/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26;1-2-4-5-3-1;;;/h4-20H,1-3H3;1-5H;1H;;/q;;;+1;/p-1
InChIKeyVGOKYMANOBWBJP-UHFFFAOYSA-M
MW701.96 g/mol
LogP9.51
Rot. Bonds4

About CID 134991203

CID 134991203 (PubChem CID 134991203) has the molecular formula C34H31BrCuFePS and a molecular weight of 701.96 g/mol.

Molecular Properties

Compound NameCID 134991203
PubChem CID134991203
Molecular FormulaC34H31BrCuFePS
Molecular Weight701.96 g/mol
Exact Mass699.97
IUPAC Name—
SMILESCC(C)(C)S[C]1[CH][CH][CH][C]1P(c1cccc2ccccc12)c1cccc2ccccc12.[CH]1[CH][CH][CH][CH]1.[Cu]Br.[Fe]
InChIInChI=1S/C29H26PS.C5H5.BrH.Cu.Fe/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26;1-2-4-5-3-1;;;/h4-20H,1-3H3;1-5H;1H;;/q;;;+1;/p-1
InChIKeyVGOKYMANOBWBJP-UHFFFAOYSA-M
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 59.51
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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Related Compounds

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(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane
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ditert-butyl-[(1R)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane
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difluoro(naphthalen-1-yl)phosphane
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1-dinaphthalen-1-ylphosphanylethyl(dinaphthalen-1-yl)phosphane
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cyclopenta-1,3-diene;ditert-butyl-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]phosphane;iron(2+)
CID 71310471
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bromocopper;bis(ditert-butyl-(2-phenylphenyl)phosphane)
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1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516
cyclopentane;ditert-butyl-[(1R)-1-(2-dinaphthalen-1-ylphosphanylcyclopentyl)ethyl]phosphane;iron
CID 117064299

Frequently Asked Questions

What is the IUPAC name of CID 134991203?
The IUPAC name of CID 134991203 (CID 134991203) is not available.
What is the SMILES notation for CID 134991203?
The canonical SMILES for CID 134991203 is CC(C)(C)S[C]1[CH][CH][CH][C]1P(c1cccc2ccccc12)c1cccc2ccccc12.[CH]1[CH][CH][CH][CH]1.[Cu]Br.[Fe].
What is the InChIKey of CID 134991203?
The InChIKey is VGOKYMANOBWBJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26PS.C5H5.BrH.Cu.Fe/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26;1-2-4-5-3-1;;;/h4-20H,1-3H3;1-5H;1H;;/q;;;+1;/p-1.
What are the key properties of CID 134991203?
CID 134991203 has a molecular weight of 701.96 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991203 is sourced from PubChem (CID 134991203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).