CID 67048003

C34H26CaCl2N4O4 — CID 67048003

IUPAC—
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca]
InChIInChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);
InChIKeyBWCVRRMHYXFMPD-UHFFFAOYSA-N
MW665.59 g/mol
LogP7.26
Rot. Bonds8

About CID 67048003

CID 67048003 (PubChem CID 67048003) has the molecular formula C34H26CaCl2N4O4 and a molecular weight of 665.59 g/mol.

Molecular Properties

Compound NameCID 67048003
PubChem CID67048003
Molecular FormulaC34H26CaCl2N4O4
Molecular Weight665.59 g/mol
Exact Mass664.10
IUPAC Name—
SMILESO=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca]
InChIInChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);
InChIKeyBWCVRRMHYXFMPD-UHFFFAOYSA-N
XLogP7.26
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.59
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67048003?
The IUPAC name of CID 67048003 (CID 67048003) is not available.
What is the SMILES notation for CID 67048003?
The canonical SMILES for CID 67048003 is O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca].
What is the InChIKey of CID 67048003?
The InChIKey is BWCVRRMHYXFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);.
What are the key properties of CID 67048003?
CID 67048003 has a molecular weight of 665.59 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67048003 is sourced from PubChem (CID 67048003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).