CID 152785623

C19H4Cl12O6P- — CID 152785623

IUPAC—
SMILESCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1O[PH-]12(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C19H4Cl12O6P/c1-32-14-8(26)2(20)3(21)9(27)15(14)33-38(34-16-10(28)4(22)5(23)11(29)17(16)35-38)36-18-12(30)6(24)7(25)13(31)19(18)37-38/h38H,1H3/q-1
InChIKeyRWWWUJFCKVQUNL-UHFFFAOYSA-N
MW784.64 g/mol
LogP12.72
Rot. Bonds3

About CID 152785623

CID 152785623 (PubChem CID 152785623) has the molecular formula C19H4Cl12O6P- and a molecular weight of 784.64 g/mol.

Molecular Properties

Compound NameCID 152785623
PubChem CID152785623
Molecular FormulaC19H4Cl12O6P-
Molecular Weight784.64 g/mol
Exact Mass778.60
IUPAC Name—
SMILESCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1O[PH-]12(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C19H4Cl12O6P/c1-32-14-8(26)2(20)3(21)9(27)15(14)33-38(34-16-10(28)4(22)5(23)11(29)17(16)35-38)36-18-12(30)6(24)7(25)13(31)19(18)37-38/h38H,1H3/q-1
InChIKeyRWWWUJFCKVQUNL-UHFFFAOYSA-N
XLogP12.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.64
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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1,2-dichloro-3,4,5-trimethoxy-6-methylbenzene
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6,7-dichloro-5-methoxy-2-oxabicyclo[2.2.2]octa-1(7),4(8),5-triene
CID 155162644
1,2,4,5-tetrachloro-3-iodo-6-methoxybenzene
CID 86035414
1-bromo-2,3,5,6-tetrachloro-4-methoxybenzene
CID 91748514
1,3-dichloro-2-ethyl-4,5,6-trimethoxybenzene
CID 134197646
1,2-dichloro-3,4,5-trifluoro-6-methoxybenzene
CID 130926131
4-chloro-1,2,3-trimethoxy-5-methylbenzene;ethane
CID 145244698
1,2-dichloro-3,4,6-trifluoro-5-methoxybenzene
CID 71389282
(2,3,4,5,6-pentachlorophenyl) hypochlorite
CID 19035248
methane;1,2,4,5-tetrachloro-3,6-dimethoxybenzene;1,2,4,5-tetrachloro-3,6-dimethylbenzene;1,2,4,5-tetrachloro-3-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenoxy)benzene;1,2,4,5-tetrachloro-3-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenyl)benzene;1,2,4,5-tetrachloro-3-methyl-6-(2,3,5,6-tetrachloro-4-methylphenyl)benzene
CID 161453587
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285

Frequently Asked Questions

What is the IUPAC name of CID 152785623?
The IUPAC name of CID 152785623 (CID 152785623) is not available.
What is the SMILES notation for CID 152785623?
The canonical SMILES for CID 152785623 is COc1c(Cl)c(Cl)c(Cl)c(Cl)c1O[PH-]12(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2.
What is the InChIKey of CID 152785623?
The InChIKey is RWWWUJFCKVQUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4Cl12O6P/c1-32-14-8(26)2(20)3(21)9(27)15(14)33-38(34-16-10(28)4(22)5(23)11(29)17(16)35-38)36-18-12(30)6(24)7(25)13(31)19(18)37-38/h38H,1H3/q-1.
What are the key properties of CID 152785623?
CID 152785623 has a molecular weight of 784.64 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152785623 is sourced from PubChem (CID 152785623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).