CID 134976749

C24H20Cl8O10P- — CID 134976749

IUPAC—
SMILESCC(C)OC(=O)[C@@H]1CO[P-]23(OC[C@H]1C(=O)OC(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C24H20Cl8O10P/c1-7(2)37-23(33)9-5-35-43(36-6-10(9)24(34)38-8(3)4,39-19-15(29)11(25)12(26)16(30)20(19)40-43)41-21-17(31)13(27)14(28)18(32)22(21)42-43/h7-10H,5-6H2,1-4H3/q-1/t9-,10-/m1/s1
InChIKeyKITBRBQMPDEVAR-NXEZZACHSA-N
MW783.01 g/mol
LogP9.92
Rot. Bonds4

About CID 134976749

CID 134976749 (PubChem CID 134976749) has the molecular formula C24H20Cl8O10P- and a molecular weight of 783.01 g/mol.

Molecular Properties

Compound NameCID 134976749
PubChem CID134976749
Molecular FormulaC24H20Cl8O10P-
Molecular Weight783.01 g/mol
Exact Mass778.83
IUPAC Name—
SMILESCC(C)OC(=O)[C@@H]1CO[P-]23(OC[C@H]1C(=O)OC(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
InChIInChI=1S/C24H20Cl8O10P/c1-7(2)37-23(33)9-5-35-43(36-6-10(9)24(34)38-8(3)4,39-19-15(29)11(25)12(26)16(30)20(19)40-43)41-21-17(31)13(27)14(28)18(32)22(21)42-43/h7-10H,5-6H2,1-4H3/q-1/t9-,10-/m1/s1
InChIKeyKITBRBQMPDEVAR-NXEZZACHSA-N
XLogP9.92
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of CID 134976749?
The IUPAC name of CID 134976749 (CID 134976749) is not available.
What is the SMILES notation for CID 134976749?
The canonical SMILES for CID 134976749 is CC(C)OC(=O)[C@@H]1CO[P-]23(OC[C@H]1C(=O)OC(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3.
What is the InChIKey of CID 134976749?
The InChIKey is KITBRBQMPDEVAR-NXEZZACHSA-N. The full InChI is InChI=1S/C24H20Cl8O10P/c1-7(2)37-23(33)9-5-35-43(36-6-10(9)24(34)38-8(3)4,39-19-15(29)11(25)12(26)16(30)20(19)40-43)41-21-17(31)13(27)14(28)18(32)22(21)42-43/h7-10H,5-6H2,1-4H3/q-1/t9-,10-/m1/s1.
What are the key properties of CID 134976749?
CID 134976749 has a molecular weight of 783.01 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134976749 is sourced from PubChem (CID 134976749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).