CID 59359329

C33H23IrN4S- — CID 59359329

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir]
InChIInChI=1S/C33H23N4S.Ir/c1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;/h4-12,14-19H,3H2,1-2H3;/q-1;
InChIKeyUJFGKHFMPCHHJI-UHFFFAOYSA-N
MW699.86 g/mol
LogP8.67
Rot. Bonds3

About CID 59359329

CID 59359329 (PubChem CID 59359329) has the molecular formula C33H23IrN4S- and a molecular weight of 699.86 g/mol.

Molecular Properties

Compound NameCID 59359329
PubChem CID59359329
Molecular FormulaC33H23IrN4S-
Molecular Weight699.86 g/mol
Exact Mass700.13
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir]
InChIInChI=1S/C33H23N4S.Ir/c1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;/h4-12,14-19H,3H2,1-2H3;/q-1;
InChIKeyUJFGKHFMPCHHJI-UHFFFAOYSA-N
XLogP8.67
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 58.67
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 59359329?
The IUPAC name of CID 59359329 (CID 59359329) is not available.
What is the SMILES notation for CID 59359329?
The canonical SMILES for CID 59359329 is CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir].
What is the InChIKey of CID 59359329?
The InChIKey is UJFGKHFMPCHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N4S.Ir/c1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;/h4-12,14-19H,3H2,1-2H3;/q-1;.
What are the key properties of CID 59359329?
CID 59359329 has a molecular weight of 699.86 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359329 is sourced from PubChem (CID 59359329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).