CID 162256599

C43H34Cl2N6O3 — CID 162256599

IUPAC—
SMILESC#CC#CC#CC#CC#C.COC(=O)c1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.OCc1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.[2H][2H].[2H][2H]
InChIInChI=1S/C17H14ClN3O2.C16H14ClN3O.C10H2.2H2/c1-23-16(22)12-8-19-17(18)20-14(12)13-9-21-7-3-5-10-4-2-6-11(13)15(10)21;17-16-18-7-11(9-21)14(19-16)13-8-20-6-2-4-10-3-1-5-12(13)15(10)20;1-3-5-7-9-10-8-6-4-2;;/h2,4,6,8-9H,3,5,7H2,1H3;1,3,5,7-8,21H,2,4,6,9H2;1-2H;2*1H/i;;;2*1+1D
InChIKeyZYRDVPJYBMKVQK-QAXUKRJRSA-N
MW757.71 g/mol
LogP7.43
Rot. Bonds4

About CID 162256599

CID 162256599 (PubChem CID 162256599) has the molecular formula C43H34Cl2N6O3 and a molecular weight of 757.71 g/mol.

Molecular Properties

Compound NameCID 162256599
PubChem CID162256599
Molecular FormulaC43H34Cl2N6O3
Molecular Weight757.71 g/mol
Exact Mass756.23
IUPAC Name—
SMILESC#CC#CC#CC#CC#C.COC(=O)c1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.OCc1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.[2H][2H].[2H][2H]
InChIInChI=1S/C17H14ClN3O2.C16H14ClN3O.C10H2.2H2/c1-23-16(22)12-8-19-17(18)20-14(12)13-9-21-7-3-5-10-4-2-6-11(13)15(10)21;17-16-18-7-11(9-21)14(19-16)13-8-20-6-2-4-10-3-1-5-12(13)15(10)20;1-3-5-7-9-10-8-6-4-2;;/h2,4,6,8-9H,3,5,7H2,1H3;1,3,5,7-8,21H,2,4,6,9H2;1-2H;2*1H/i;;;2*1+1D
InChIKeyZYRDVPJYBMKVQK-QAXUKRJRSA-N
XLogP7.43
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.71
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162256599?
The IUPAC name of CID 162256599 (CID 162256599) is not available.
What is the SMILES notation for CID 162256599?
The canonical SMILES for CID 162256599 is C#CC#CC#CC#CC#C.COC(=O)c1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.OCc1cnc(Cl)nc1-c1cn2c3c(cccc13)CCC2.[2H][2H].[2H][2H].
What is the InChIKey of CID 162256599?
The InChIKey is ZYRDVPJYBMKVQK-QAXUKRJRSA-N. The full InChI is InChI=1S/C17H14ClN3O2.C16H14ClN3O.C10H2.2H2/c1-23-16(22)12-8-19-17(18)20-14(12)13-9-21-7-3-5-10-4-2-6-11(13)15(10)21;17-16-18-7-11(9-21)14(19-16)13-8-20-6-2-4-10-3-1-5-12(13)15(10)20;1-3-5-7-9-10-8-6-4-2;;/h2,4,6,8-9H,3,5,7H2,1H3;1,3,5,7-8,21H,2,4,6,9H2;1-2H;2*1H/i;;;2*1+1D.
What are the key properties of CID 162256599?
CID 162256599 has a molecular weight of 757.71 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162256599 is sourced from PubChem (CID 162256599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).