carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide

C36H31BrNO4P2Re- — CID 139136657

IUPACcarbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide
SMILESCC(C)=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1ccc(P(c2ccccc2)C(c2ccccn2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25NP2.C3H6O.3CO.BrH.Re/c1-5-15-25(16-6-1)32(26-17-7-2-8-18-26)30(29-23-13-14-24-31-29)33(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3(2)4;3*1-2;;/h1-24,30H;1-2H3;;;;1H;/p-1
InChIKeyOBZIEDCPZBUMEP-UHFFFAOYSA-M
MW869.71 g/mol
LogP3.83
Rot. Bonds7

About carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide

carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide (PubChem CID 139136657) has the molecular formula C36H31BrNO4P2Re- and a molecular weight of 869.71 g/mol. Its IUPAC name is carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide.

Molecular Properties

Compound Namecarbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide
PubChem CID139136657
Molecular FormulaC36H31BrNO4P2Re-
Molecular Weight869.71 g/mol
Exact Mass869.05
IUPAC Namecarbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide
SMILESCC(C)=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1ccc(P(c2ccccc2)C(c2ccccn2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25NP2.C3H6O.3CO.BrH.Re/c1-5-15-25(16-6-1)32(26-17-7-2-8-18-26)30(29-23-13-14-24-31-29)33(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3(2)4;3*1-2;;/h1-24,30H;1-2H3;;;;1H;/p-1
InChIKeyOBZIEDCPZBUMEP-UHFFFAOYSA-M
XLogP3.83
TPSA89.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500869.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane
CID 15398914
acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
CID 11967474
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
carbon monoxide;chromium;[2-[(S)-methoxy(pyridin-2-yl)methyl]phenyl]-diphenylphosphane
CID 135085124
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
propan-2-one;triphenylphosphane;hydrate
CID 118484852
carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride
CID 139183207
N,N'-bis(diphenylphosphanyl)-1,2-dipyridin-2-ylethane-1,2-diamine
CID 102285685
oxalic acid;1-pyridin-2-ylethanamine
CID 45156268
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
2-iodo-2-pyridin-2-ylacetic acid
CID 143887294

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?
The IUPAC name of carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide (CID 139136657) is carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide.
What is the SMILES notation for carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?
The canonical SMILES for carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide is CC(C)=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1ccc(P(c2ccccc2)C(c2ccccn2)P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?
The InChIKey is OBZIEDCPZBUMEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25NP2.C3H6O.3CO.BrH.Re/c1-5-15-25(16-6-1)32(26-17-7-2-8-18-26)30(29-23-13-14-24-31-29)33(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3(2)4;3*1-2;;/h1-24,30H;1-2H3;;;;1H;/p-1.
What are the key properties of carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?
carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide has a molecular weight of 869.71 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide is sourced from PubChem (CID 139136657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).