CID 140826560

C41H25F3IrN5O- — CID 140826560

IUPAC—
SMILESFC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)c2n1.[Ir]
InChIInChI=1S/C41H25F3N5O.Ir/c42-41(43,44)34-18-17-29-35(25-15-16-26-23-13-14-24(19-23)31(26)20-25)45-21-32(36(29)46-34)40-48-38(22-7-2-1-3-8-22)47-39(49-40)30-11-6-10-28-27-9-4-5-12-33(27)50-37(28)30;/h1-12,16-18,20-21,23-24H,13-14,19H2;/q-1;
InChIKeyXESDIRRJFZNTGI-UHFFFAOYSA-N
MW852.90 g/mol
LogP10.56
Rot. Bonds4

About CID 140826560

CID 140826560 (PubChem CID 140826560) has the molecular formula C41H25F3IrN5O- and a molecular weight of 852.90 g/mol.

Molecular Properties

Compound NameCID 140826560
PubChem CID140826560
Molecular FormulaC41H25F3IrN5O-
Molecular Weight852.90 g/mol
Exact Mass853.16
IUPAC Name—
SMILESFC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)c2n1.[Ir]
InChIInChI=1S/C41H25F3N5O.Ir/c42-41(43,44)34-18-17-29-35(25-15-16-26-23-13-14-24(19-23)31(26)20-25)45-21-32(36(29)46-34)40-48-38(22-7-2-1-3-8-22)47-39(49-40)30-11-6-10-28-27-9-4-5-12-33(27)50-37(28)30;/h1-12,16-18,20-21,23-24H,13-14,19H2;/q-1;
InChIKeyXESDIRRJFZNTGI-UHFFFAOYSA-N
XLogP10.56
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 510.56
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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Frequently Asked Questions

What is the IUPAC name of CID 140826560?
The IUPAC name of CID 140826560 (CID 140826560) is not available.
What is the SMILES notation for CID 140826560?
The canonical SMILES for CID 140826560 is FC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)c2n1.[Ir].
What is the InChIKey of CID 140826560?
The InChIKey is XESDIRRJFZNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F3N5O.Ir/c42-41(43,44)34-18-17-29-35(25-15-16-26-23-13-14-24(19-23)31(26)20-25)45-21-32(36(29)46-34)40-48-38(22-7-2-1-3-8-22)47-39(49-40)30-11-6-10-28-27-9-4-5-12-33(27)50-37(28)30;/h1-12,16-18,20-21,23-24H,13-14,19H2;/q-1;.
What are the key properties of CID 140826560?
CID 140826560 has a molecular weight of 852.90 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140826560 is sourced from PubChem (CID 140826560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).