CID 169025643

C39H31F3IrN2O-2 — CID 169025643

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2Oc2c(C(F)(F)F)ccc4cccc-3c24)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C26H19F3NO.C13H12N.Ir/c1-25(2,3)16-12-13-30-21(14-16)19-9-5-8-18-17-7-4-6-15-10-11-20(26(27,28)29)24(22(15)17)31-23(18)19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKKHMJVREWLOXMS-RUHQGNAASA-N
MW798.94 g/mol
LogP10.95
Rot. Bonds4

About CID 169025643

CID 169025643 (PubChem CID 169025643) has the molecular formula C39H31F3IrN2O-2 and a molecular weight of 798.94 g/mol.

Molecular Properties

Compound NameCID 169025643
PubChem CID169025643
Molecular FormulaC39H31F3IrN2O-2
Molecular Weight798.94 g/mol
Exact Mass799.24
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2Oc2c(C(F)(F)F)ccc4cccc-3c24)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C26H19F3NO.C13H12N.Ir/c1-25(2,3)16-12-13-30-21(14-16)19-9-5-8-18-17-7-4-6-15-10-11-20(26(27,28)29)24(22(15)17)31-23(18)19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKKHMJVREWLOXMS-RUHQGNAASA-N
XLogP10.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 169025643?
The IUPAC name of CID 169025643 (CID 169025643) is not available.
What is the SMILES notation for CID 169025643?
The canonical SMILES for CID 169025643 is CC(C)(C)c1ccnc(-c2[c-]ccc3c2Oc2c(C(F)(F)F)ccc4cccc-3c24)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of CID 169025643?
The InChIKey is KKHMJVREWLOXMS-RUHQGNAASA-N. The full InChI is InChI=1S/C26H19F3NO.C13H12N.Ir/c1-25(2,3)16-12-13-30-21(14-16)19-9-5-8-18-17-7-4-6-15-10-11-20(26(27,28)29)24(22(15)17)31-23(18)19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of CID 169025643?
CID 169025643 has a molecular weight of 798.94 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169025643 is sourced from PubChem (CID 169025643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).