CID 59358798

C31H22IrN5S- — CID 59358798

IUPAC—
SMILESCc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.[Ir]
InChIInChI=1S/C31H22N5S.Ir/c1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;/h4-12,14-17H,1-3H3;/q-1;
InChIKeyYUGAOKVDAMGCQZ-UHFFFAOYSA-N
MW688.84 g/mol
LogP7.61
Rot. Bonds2

About CID 59358798

CID 59358798 (PubChem CID 59358798) has the molecular formula C31H22IrN5S- and a molecular weight of 688.84 g/mol.

Molecular Properties

Compound NameCID 59358798
PubChem CID59358798
Molecular FormulaC31H22IrN5S-
Molecular Weight688.84 g/mol
Exact Mass689.12
IUPAC Name—
SMILESCc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.[Ir]
InChIInChI=1S/C31H22N5S.Ir/c1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;/h4-12,14-17H,1-3H3;/q-1;
InChIKeyYUGAOKVDAMGCQZ-UHFFFAOYSA-N
XLogP7.61
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59358798?
The IUPAC name of CID 59358798 (CID 59358798) is not available.
What is the SMILES notation for CID 59358798?
The canonical SMILES for CID 59358798 is Cc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.[Ir].
What is the InChIKey of CID 59358798?
The InChIKey is YUGAOKVDAMGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N5S.Ir/c1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;/h4-12,14-17H,1-3H3;/q-1;.
What are the key properties of CID 59358798?
CID 59358798 has a molecular weight of 688.84 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358798 is sourced from PubChem (CID 59358798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).