CID 70456180

C31H27Br2F3NaO4 — CID 70456180

IUPAC—
SMILESOc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1.[Na]
InChIInChI=1S/C31H27Br2F3O4.Na/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24;/h1-14,37H,15-20H2;
InChIKeyIFYLJWGVJPUYCR-UHFFFAOYSA-N
MW703.35 g/mol
LogP8.87
Rot. Bonds12

About CID 70456180

CID 70456180 (PubChem CID 70456180) has the molecular formula C31H27Br2F3NaO4 and a molecular weight of 703.35 g/mol.

Molecular Properties

Compound NameCID 70456180
PubChem CID70456180
Molecular FormulaC31H27Br2F3NaO4
Molecular Weight703.35 g/mol
Exact Mass701.01
IUPAC Name—
SMILESOc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1.[Na]
InChIInChI=1S/C31H27Br2F3O4.Na/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24;/h1-14,37H,15-20H2;
InChIKeyIFYLJWGVJPUYCR-UHFFFAOYSA-N
XLogP8.87
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.35
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70456181
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Frequently Asked Questions

What is the IUPAC name of CID 70456180?
The IUPAC name of CID 70456180 (CID 70456180) is not available.
What is the SMILES notation for CID 70456180?
The canonical SMILES for CID 70456180 is Oc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1.[Na].
What is the InChIKey of CID 70456180?
The InChIKey is IFYLJWGVJPUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2F3O4.Na/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24;/h1-14,37H,15-20H2;.
What are the key properties of CID 70456180?
CID 70456180 has a molecular weight of 703.35 g/mol, XLogP of 8.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70456180 is sourced from PubChem (CID 70456180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).