CID 59358983

C55H39IrN5S-2 — CID 59358983

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H22N3S.C18H17N2.Ir/c1-2-9-28(10-3-1)39-33-12-5-4-11-29(33)31-22-27(14-16-34(31)39)25-8-6-7-24(21-25)26-13-15-30-32(23-26)37-36(18-20-41-37)40-35(30)17-19-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-17,19-23H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyVIIKINJSNOKKJN-UHFFFAOYSA-N
MW994.24 g/mol
LogP14.20
Rot. Bonds5

About CID 59358983

CID 59358983 (PubChem CID 59358983) has the molecular formula C55H39IrN5S-2 and a molecular weight of 994.24 g/mol.

Molecular Properties

Compound NameCID 59358983
PubChem CID59358983
Molecular FormulaC55H39IrN5S-2
Molecular Weight994.24 g/mol
Exact Mass994.26
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H22N3S.C18H17N2.Ir/c1-2-9-28(10-3-1)39-33-12-5-4-11-29(33)31-22-27(14-16-34(31)39)25-8-6-7-24(21-25)26-13-15-30-32(23-26)37-36(18-20-41-37)40-35(30)17-19-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-17,19-23H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyVIIKINJSNOKKJN-UHFFFAOYSA-N
XLogP14.20
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.24
LogP ≤ 514.20
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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Frequently Asked Questions

What is the IUPAC name of CID 59358983?
The IUPAC name of CID 59358983 (CID 59358983) is not available.
What is the SMILES notation for CID 59358983?
The canonical SMILES for CID 59358983 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59358983?
The InChIKey is VIIKINJSNOKKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N3S.C18H17N2.Ir/c1-2-9-28(10-3-1)39-33-12-5-4-11-29(33)31-22-27(14-16-34(31)39)25-8-6-7-24(21-25)26-13-15-30-32(23-26)37-36(18-20-41-37)40-35(30)17-19-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-17,19-23H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358983?
CID 59358983 has a molecular weight of 994.24 g/mol, XLogP of 14.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358983 is sourced from PubChem (CID 59358983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).