CID 160854409

C34H25BCl4N6Na — CID 160854409

IUPAC—
SMILESCn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1/C=C/C#N.Cn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1CCC#N.[B].[H-].[Na+]
InChIInChI=1S/C17H13Cl2N3.C17H11Cl2N3.B.Na.H/c2*1-22-16(6-3-9-20)14-5-2-4-13(17(14)21-22)12-8-7-11(18)10-15(12)19;;;/h2,4-5,7-8,10H,3,6H2,1H3;2-8,10H,1H3;;;/q;;;+1;-1/b;6-3+;;;
InChIKeyZVIDMOOMBQQKFV-ZAHWZSQISA-N
MW693.23 g/mol
LogP6.82
Rot. Bonds5

About CID 160854409

CID 160854409 (PubChem CID 160854409) has the molecular formula C34H25BCl4N6Na and a molecular weight of 693.23 g/mol.

Molecular Properties

Compound NameCID 160854409
PubChem CID160854409
Molecular FormulaC34H25BCl4N6Na
Molecular Weight693.23 g/mol
Exact Mass691.09
IUPAC Name—
SMILESCn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1/C=C/C#N.Cn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1CCC#N.[B].[H-].[Na+]
InChIInChI=1S/C17H13Cl2N3.C17H11Cl2N3.B.Na.H/c2*1-22-16(6-3-9-20)14-5-2-4-13(17(14)21-22)12-8-7-11(18)10-15(12)19;;;/h2,4-5,7-8,10H,3,6H2,1H3;2-8,10H,1H3;;;/q;;;+1;-1/b;6-3+;;;
InChIKeyZVIDMOOMBQQKFV-ZAHWZSQISA-N
XLogP6.82
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.23
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160854409?
The IUPAC name of CID 160854409 (CID 160854409) is not available.
What is the SMILES notation for CID 160854409?
The canonical SMILES for CID 160854409 is Cn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1/C=C/C#N.Cn1nc2c(-c3ccc(Cl)cc3Cl)cccc2c1CCC#N.[B].[H-].[Na+].
What is the InChIKey of CID 160854409?
The InChIKey is ZVIDMOOMBQQKFV-ZAHWZSQISA-N. The full InChI is InChI=1S/C17H13Cl2N3.C17H11Cl2N3.B.Na.H/c2*1-22-16(6-3-9-20)14-5-2-4-13(17(14)21-22)12-8-7-11(18)10-15(12)19;;;/h2,4-5,7-8,10H,3,6H2,1H3;2-8,10H,1H3;;;/q;;;+1;-1/b;6-3+;;;.
What are the key properties of CID 160854409?
CID 160854409 has a molecular weight of 693.23 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160854409 is sourced from PubChem (CID 160854409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).