CID 58471927

C44H41IrN4S — CID 58471927

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(sc5ccccc54)c3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C23H18N2S.C21H23N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-11,13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyQLXRFFQDWCRHDD-UHFFFAOYSA-N
MW850.12 g/mol
LogP11.78
Rot. Bonds4

About CID 58471927

CID 58471927 (PubChem CID 58471927) has the molecular formula C44H41IrN4S and a molecular weight of 850.12 g/mol.

Molecular Properties

Compound NameCID 58471927
PubChem CID58471927
Molecular FormulaC44H41IrN4S
Molecular Weight850.12 g/mol
Exact Mass850.27
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(sc5ccccc54)c3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C23H18N2S.C21H23N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-11,13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyQLXRFFQDWCRHDD-UHFFFAOYSA-N
XLogP11.78
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.12
LogP ≤ 511.78
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 58471927?
The IUPAC name of CID 58471927 (CID 58471927) is not available.
What is the SMILES notation for CID 58471927?
The canonical SMILES for CID 58471927 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(sc5ccccc54)c3C(C)(C)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 58471927?
The InChIKey is QLXRFFQDWCRHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S.C21H23N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-11,13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471927?
CID 58471927 has a molecular weight of 850.12 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471927 is sourced from PubChem (CID 58471927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).