CID 59358363

C31H20IrN3S2- — CID 59358363

IUPAC—
SMILESCc1cc2c3c(C)s[c-]c3c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir]
InChIInChI=1S/C31H20N3S2.Ir/c1-18-14-24-29-19(2)35-17-25(29)30-32-16-28(34(30)31(24)36-18)20-8-7-9-21(15-20)33-26-12-5-3-10-22(26)23-11-4-6-13-27(23)33;/h3-16H,1-2H3;/q-1;
InChIKeyZYVXCDFZDGPXDL-UHFFFAOYSA-N
MW690.87 g/mol
LogP8.94
Rot. Bonds2

About CID 59358363

CID 59358363 (PubChem CID 59358363) has the molecular formula C31H20IrN3S2- and a molecular weight of 690.87 g/mol.

Molecular Properties

Compound NameCID 59358363
PubChem CID59358363
Molecular FormulaC31H20IrN3S2-
Molecular Weight690.87 g/mol
Exact Mass691.07
IUPAC Name—
SMILESCc1cc2c3c(C)s[c-]c3c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir]
InChIInChI=1S/C31H20N3S2.Ir/c1-18-14-24-29-19(2)35-17-25(29)30-32-16-28(34(30)31(24)36-18)20-8-7-9-21(15-20)33-26-12-5-3-10-22(26)23-11-4-6-13-27(23)33;/h3-16H,1-2H3;/q-1;
InChIKeyZYVXCDFZDGPXDL-UHFFFAOYSA-N
XLogP8.94
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59358363?
The IUPAC name of CID 59358363 (CID 59358363) is not available.
What is the SMILES notation for CID 59358363?
The canonical SMILES for CID 59358363 is Cc1cc2c3c(C)s[c-]c3c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir].
What is the InChIKey of CID 59358363?
The InChIKey is ZYVXCDFZDGPXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N3S2.Ir/c1-18-14-24-29-19(2)35-17-25(29)30-32-16-28(34(30)31(24)36-18)20-8-7-9-21(15-20)33-26-12-5-3-10-22(26)23-11-4-6-13-27(23)33;/h3-16H,1-2H3;/q-1;.
What are the key properties of CID 59358363?
CID 59358363 has a molecular weight of 690.87 g/mol, XLogP of 8.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358363 is sourced from PubChem (CID 59358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).