CID 58471888

C54H45IrN4O — CID 58471888

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[Ir+3]
InChIInChI=1S/C33H22N2O.C21H23N2.Ir/c1-34-21-35-27-20-19-25-24-15-8-9-18-29(24)36-32(25)30(27)33(22-11-4-2-5-12-22,23-13-6-3-7-14-23)26-16-10-17-28(34)31(26)35;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;/h2-19,21H,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyULEMVZMVGOKCMF-UHFFFAOYSA-N
MW958.20 g/mol
LogP13.37
Rot. Bonds6

About CID 58471888

CID 58471888 (PubChem CID 58471888) has the molecular formula C54H45IrN4O and a molecular weight of 958.20 g/mol.

Molecular Properties

Compound NameCID 58471888
PubChem CID58471888
Molecular FormulaC54H45IrN4O
Molecular Weight958.20 g/mol
Exact Mass958.32
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[Ir+3]
InChIInChI=1S/C33H22N2O.C21H23N2.Ir/c1-34-21-35-27-20-19-25-24-15-8-9-18-29(24)36-32(25)30(27)33(22-11-4-2-5-12-22,23-13-6-3-7-14-23)26-16-10-17-28(34)31(26)35;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;/h2-19,21H,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyULEMVZMVGOKCMF-UHFFFAOYSA-N
XLogP13.37
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.20
LogP ≤ 513.37
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 58471888?
The IUPAC name of CID 58471888 (CID 58471888) is not available.
What is the SMILES notation for CID 58471888?
The canonical SMILES for CID 58471888 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 58471888?
The InChIKey is ULEMVZMVGOKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O.C21H23N2.Ir/c1-34-21-35-27-20-19-25-24-15-8-9-18-29(24)36-32(25)30(27)33(22-11-4-2-5-12-22,23-13-6-3-7-14-23)26-16-10-17-28(34)31(26)35;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;/h2-19,21H,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471888?
CID 58471888 has a molecular weight of 958.20 g/mol, XLogP of 13.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471888 is sourced from PubChem (CID 58471888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).