CID 59358471

C31H21IrN4S2- — CID 59358471

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir]
InChIInChI=1S/C31H21N4S2.Ir/c1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;/h4-16H,3H2,1-2H3;/q-1;
InChIKeyLGSGGXLBTDVRTG-UHFFFAOYSA-N
MW705.89 g/mol
LogP8.73
Rot. Bonds3

About CID 59358471

CID 59358471 (PubChem CID 59358471) has the molecular formula C31H21IrN4S2- and a molecular weight of 705.89 g/mol.

Molecular Properties

Compound NameCID 59358471
PubChem CID59358471
Molecular FormulaC31H21IrN4S2-
Molecular Weight705.89 g/mol
Exact Mass706.08
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir]
InChIInChI=1S/C31H21N4S2.Ir/c1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;/h4-16H,3H2,1-2H3;/q-1;
InChIKeyLGSGGXLBTDVRTG-UHFFFAOYSA-N
XLogP8.73
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 58.73
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59358471?
The IUPAC name of CID 59358471 (CID 59358471) is not available.
What is the SMILES notation for CID 59358471?
The canonical SMILES for CID 59358471 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.[Ir].
What is the InChIKey of CID 59358471?
The InChIKey is LGSGGXLBTDVRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N4S2.Ir/c1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;/h4-16H,3H2,1-2H3;/q-1;.
What are the key properties of CID 59358471?
CID 59358471 has a molecular weight of 705.89 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358471 is sourced from PubChem (CID 59358471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).