CID 88514949

C31H19BClF7N2 — CID 88514949

IUPAC—
SMILESFc1ccc(-n2ccnc2-c2ccccc2)c(Cl)c1.[B]C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BF6.C15H10ClFN2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;16-13-10-12(17)6-7-14(13)19-9-8-18-15(19)11-4-2-1-3-5-11/h1-9H;1-10H
InChIKeyVHWNYEPMWJYWLD-UHFFFAOYSA-N
MW598.76 g/mol
LogP9.61
Rot. Bonds4

About CID 88514949

CID 88514949 (PubChem CID 88514949) has the molecular formula C31H19BClF7N2 and a molecular weight of 598.76 g/mol.

Molecular Properties

Compound NameCID 88514949
PubChem CID88514949
Molecular FormulaC31H19BClF7N2
Molecular Weight598.76 g/mol
Exact Mass598.12
IUPAC Name—
SMILESFc1ccc(-n2ccnc2-c2ccccc2)c(Cl)c1.[B]C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BF6.C15H10ClFN2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;16-13-10-12(17)6-7-14(13)19-9-8-18-15(19)11-4-2-1-3-5-11/h1-9H;1-10H
InChIKeyVHWNYEPMWJYWLD-UHFFFAOYSA-N
XLogP9.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88514949?
The IUPAC name of CID 88514949 (CID 88514949) is not available.
What is the SMILES notation for CID 88514949?
The canonical SMILES for CID 88514949 is Fc1ccc(-n2ccnc2-c2ccccc2)c(Cl)c1.[B]C=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 88514949?
The InChIKey is VHWNYEPMWJYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BF6.C15H10ClFN2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;16-13-10-12(17)6-7-14(13)19-9-8-18-15(19)11-4-2-1-3-5-11/h1-9H;1-10H.
What are the key properties of CID 88514949?
CID 88514949 has a molecular weight of 598.76 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88514949 is sourced from PubChem (CID 88514949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).