CID 174658463

C37H26CdN6S2Si — CID 174658463

IUPAC—
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Cd].[Si].c1cc2snnc2s1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H14N4.C13H10.C4H2N2S2.Cd.Si/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-4-3(1)8-6-5-4;;/h1-12,21-22H;1-8H,9H2;1-2H;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;
InChIKeyUJGYYRCTGQYMPI-YCWHZZGXSA-N
MW759.29 g/mol
LogP9.28
Rot. Bonds

About CID 174658463

CID 174658463 (PubChem CID 174658463) has the molecular formula C37H26CdN6S2Si and a molecular weight of 759.29 g/mol.

Molecular Properties

Compound NameCID 174658463
PubChem CID174658463
Molecular FormulaC37H26CdN6S2Si
Molecular Weight759.29 g/mol
Exact Mass760.05
IUPAC Name—
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Cd].[Si].c1cc2snnc2s1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H14N4.C13H10.C4H2N2S2.Cd.Si/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-4-3(1)8-6-5-4;;/h1-12,21-22H;1-8H,9H2;1-2H;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;
InChIKeyUJGYYRCTGQYMPI-YCWHZZGXSA-N
XLogP9.28
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.29
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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21,22-dihydroporphyrin;oxolane;zinc
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Frequently Asked Questions

What is the IUPAC name of CID 174658463?
The IUPAC name of CID 174658463 (CID 174658463) is not available.
What is the SMILES notation for CID 174658463?
The canonical SMILES for CID 174658463 is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Cd].[Si].c1cc2snnc2s1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of CID 174658463?
The InChIKey is UJGYYRCTGQYMPI-YCWHZZGXSA-N. The full InChI is InChI=1S/C20H14N4.C13H10.C4H2N2S2.Cd.Si/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-4-3(1)8-6-5-4;;/h1-12,21-22H;1-8H,9H2;1-2H;;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;.
What are the key properties of CID 174658463?
CID 174658463 has a molecular weight of 759.29 g/mol, XLogP of 9.28, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174658463 is sourced from PubChem (CID 174658463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).