CID 59358683

C35H22IrN5OS- — CID 59358683

IUPAC—
SMILESCc1nc2c3c(C)s[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1.[Ir]
InChIInChI=1S/C35H22N5OS.Ir/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23;/h3-18H,1-2H3;/q-1;
InChIKeyRISJMDLAFAYCHF-UHFFFAOYSA-N
MW752.88 g/mol
LogP8.93
Rot. Bonds3

About CID 59358683

CID 59358683 (PubChem CID 59358683) has the molecular formula C35H22IrN5OS- and a molecular weight of 752.88 g/mol.

Molecular Properties

Compound NameCID 59358683
PubChem CID59358683
Molecular FormulaC35H22IrN5OS-
Molecular Weight752.88 g/mol
Exact Mass753.12
IUPAC Name—
SMILESCc1nc2c3c(C)s[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1.[Ir]
InChIInChI=1S/C35H22N5OS.Ir/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23;/h3-18H,1-2H3;/q-1;
InChIKeyRISJMDLAFAYCHF-UHFFFAOYSA-N
XLogP8.93
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 59358683?
The IUPAC name of CID 59358683 (CID 59358683) is not available.
What is the SMILES notation for CID 59358683?
The canonical SMILES for CID 59358683 is Cc1nc2c3c(C)s[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1.[Ir].
What is the InChIKey of CID 59358683?
The InChIKey is RISJMDLAFAYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N5OS.Ir/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23;/h3-18H,1-2H3;/q-1;.
What are the key properties of CID 59358683?
CID 59358683 has a molecular weight of 752.88 g/mol, XLogP of 8.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358683 is sourced from PubChem (CID 59358683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).