CID 58471893

C46H43IrN4O — CID 58471893

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C3(CCCC3)c3cccc1c32.[Ir+3]
InChIInChI=1S/C25H20N2O.C21H23N2.Ir/c1-26-15-27-19-12-11-17-16-7-2-3-10-21(16)28-24(17)22(19)25(13-4-5-14-25)18-8-6-9-20(26)23(18)27;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;/h2-3,6-11,15H,4-5,13-14H2,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyISRQYBASCAITNJ-UHFFFAOYSA-N
MW860.09 g/mol
LogP11.85
Rot. Bonds4

About CID 58471893

CID 58471893 (PubChem CID 58471893) has the molecular formula C46H43IrN4O and a molecular weight of 860.09 g/mol.

Molecular Properties

Compound NameCID 58471893
PubChem CID58471893
Molecular FormulaC46H43IrN4O
Molecular Weight860.09 g/mol
Exact Mass860.31
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C3(CCCC3)c3cccc1c32.[Ir+3]
InChIInChI=1S/C25H20N2O.C21H23N2.Ir/c1-26-15-27-19-12-11-17-16-7-2-3-10-21(16)28-24(17)22(19)25(13-4-5-14-25)18-8-6-9-20(26)23(18)27;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;/h2-3,6-11,15H,4-5,13-14H2,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyISRQYBASCAITNJ-UHFFFAOYSA-N
XLogP11.85
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 511.85
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 58471893?
The IUPAC name of CID 58471893 (CID 58471893) is not available.
What is the SMILES notation for CID 58471893?
The canonical SMILES for CID 58471893 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C3(CCCC3)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 58471893?
The InChIKey is ISRQYBASCAITNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O.C21H23N2.Ir/c1-26-15-27-19-12-11-17-16-7-2-3-10-21(16)28-24(17)22(19)25(13-4-5-14-25)18-8-6-9-20(26)23(18)27;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;/h2-3,6-11,15H,4-5,13-14H2,1H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471893?
CID 58471893 has a molecular weight of 860.09 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471893 is sourced from PubChem (CID 58471893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).