CID 59358141

C27H18IrN3S- — CID 59358141

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cnn4c5[c-]csc5c5ccccc5c34)ccc21.[Ir]
InChIInChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-7-18(23)21-15-17(11-12-24(21)29)22-16-28-30-25-13-14-31-27(25)20-9-4-3-8-19(20)26(22)30;/h3-12,14-16H,2H2,1H3;/q-1;
InChIKeyWKCZQJQBUAVVDM-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.29
Rot. Bonds2

About CID 59358141

CID 59358141 (PubChem CID 59358141) has the molecular formula C27H18IrN3S- and a molecular weight of 608.75 g/mol.

Molecular Properties

Compound NameCID 59358141
PubChem CID59358141
Molecular FormulaC27H18IrN3S-
Molecular Weight608.75 g/mol
Exact Mass609.09
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cnn4c5[c-]csc5c5ccccc5c34)ccc21.[Ir]
InChIInChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-7-18(23)21-15-17(11-12-24(21)29)22-16-28-30-25-13-14-31-27(25)20-9-4-3-8-19(20)26(22)30;/h3-12,14-16H,2H2,1H3;/q-1;
InChIKeyWKCZQJQBUAVVDM-UHFFFAOYSA-N
XLogP7.29
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59358141?
The IUPAC name of CID 59358141 (CID 59358141) is not available.
What is the SMILES notation for CID 59358141?
The canonical SMILES for CID 59358141 is CCn1c2ccccc2c2cc(-c3cnn4c5[c-]csc5c5ccccc5c34)ccc21.[Ir].
What is the InChIKey of CID 59358141?
The InChIKey is WKCZQJQBUAVVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-7-18(23)21-15-17(11-12-24(21)29)22-16-28-30-25-13-14-31-27(25)20-9-4-3-8-19(20)26(22)30;/h3-12,14-16H,2H2,1H3;/q-1;.
What are the key properties of CID 59358141?
CID 59358141 has a molecular weight of 608.75 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358141 is sourced from PubChem (CID 59358141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).