carbonyl dichloride;bis(triphenylphosphane)

C37H30Cl2OP2 — CID 87775041

IUPACcarbonyl dichloride;bis(triphenylphosphane)
SMILESO=C(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.CCl2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;
InChIKeyBGZNWWAUPRXROO-UHFFFAOYSA-N
MW623.50 g/mol
LogP8.47
Rot. Bonds6

About carbonyl dichloride;bis(triphenylphosphane)

carbonyl dichloride;bis(triphenylphosphane) (PubChem CID 87775041) has the molecular formula C37H30Cl2OP2 and a molecular weight of 623.50 g/mol. Its IUPAC name is carbonyl dichloride;bis(triphenylphosphane).

Molecular Properties

Compound Namecarbonyl dichloride;bis(triphenylphosphane)
PubChem CID87775041
Molecular FormulaC37H30Cl2OP2
Molecular Weight623.50 g/mol
Exact Mass622.11
IUPAC Namecarbonyl dichloride;bis(triphenylphosphane)
SMILESO=C(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.CCl2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;
InChIKeyBGZNWWAUPRXROO-UHFFFAOYSA-N
XLogP8.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.50
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hypochlorous acid;ruthenium;tris(triphenylphosphane)
CID 160643547
acetic acid;chlororuthenium;tris(triphenylphosphane)
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2-chloroacetic acid;triphenylphosphane
CID 158594327
triphenylphosphane
CID 139056248
bis(1,1'-biphenyl);carbonic acid;bis(triphenylphosphane)
CID 173130885
propan-2-one;triphenylphosphane;hydrate
CID 118484852
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
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CID 173458936
chlorogold;triphenylphosphane
CID 10874691
chlorosilver;triphenylphosphane
CID 12824775
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
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Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;bis(triphenylphosphane)?
The IUPAC name of carbonyl dichloride;bis(triphenylphosphane) (CID 87775041) is carbonyl dichloride;bis(triphenylphosphane).
What is the SMILES notation for carbonyl dichloride;bis(triphenylphosphane)?
The canonical SMILES for carbonyl dichloride;bis(triphenylphosphane) is O=C(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbonyl dichloride;bis(triphenylphosphane)?
The InChIKey is BGZNWWAUPRXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.CCl2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3)4/h2*1-15H;.
What are the key properties of carbonyl dichloride;bis(triphenylphosphane)?
carbonyl dichloride;bis(triphenylphosphane) has a molecular weight of 623.50 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl dichloride;bis(triphenylphosphane) is sourced from PubChem (CID 87775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).