CID 59358867

C38H22IrN3OS- — CID 59358867

IUPAC—
SMILESCc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir]
InChIInChI=1S/C38H22N3OS.Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;/h2-17,19-21H,1H3;/q-1;
InChIKeyXDXZSJIVHIJCMS-UHFFFAOYSA-N
MW760.90 g/mol
LogP10.47
Rot. Bonds2

About CID 59358867

CID 59358867 (PubChem CID 59358867) has the molecular formula C38H22IrN3OS- and a molecular weight of 760.90 g/mol.

Molecular Properties

Compound NameCID 59358867
PubChem CID59358867
Molecular FormulaC38H22IrN3OS-
Molecular Weight760.90 g/mol
Exact Mass761.11
IUPAC Name—
SMILESCc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir]
InChIInChI=1S/C38H22N3OS.Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;/h2-17,19-21H,1H3;/q-1;
InChIKeyXDXZSJIVHIJCMS-UHFFFAOYSA-N
XLogP10.47
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 510.47
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 59358867?
The IUPAC name of CID 59358867 (CID 59358867) is not available.
What is the SMILES notation for CID 59358867?
The canonical SMILES for CID 59358867 is Cc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir].
What is the InChIKey of CID 59358867?
The InChIKey is XDXZSJIVHIJCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N3OS.Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;/h2-17,19-21H,1H3;/q-1;.
What are the key properties of CID 59358867?
CID 59358867 has a molecular weight of 760.90 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358867 is sourced from PubChem (CID 59358867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).