CID 58163252

C37H25F3IrN4-2 — CID 58163252

IUPAC—
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21
InChIInChI=1S/C19H11N2.C18H14F3N2.Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;/h1-8,10-12H;3-6,8-11H,1-2H3;/q2*-1;
InChIKeyBHJQYUREMZXZFT-UHFFFAOYSA-N
MW774.85 g/mol
LogP9.57
Rot. Bonds2

About CID 58163252

CID 58163252 (PubChem CID 58163252) has the molecular formula C37H25F3IrN4-2 and a molecular weight of 774.85 g/mol.

Molecular Properties

Compound NameCID 58163252
PubChem CID58163252
Molecular FormulaC37H25F3IrN4-2
Molecular Weight774.85 g/mol
Exact Mass775.17
IUPAC Name—
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21
InChIInChI=1S/C19H11N2.C18H14F3N2.Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;/h1-8,10-12H;3-6,8-11H,1-2H3;/q2*-1;
InChIKeyBHJQYUREMZXZFT-UHFFFAOYSA-N
XLogP9.57
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.85
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58163252?
The IUPAC name of CID 58163252 (CID 58163252) is not available.
What is the SMILES notation for CID 58163252?
The canonical SMILES for CID 58163252 is Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.
What is the InChIKey of CID 58163252?
The InChIKey is BHJQYUREMZXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N2.C18H14F3N2.Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;/h1-8,10-12H;3-6,8-11H,1-2H3;/q2*-1;.
What are the key properties of CID 58163252?
CID 58163252 has a molecular weight of 774.85 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58163252 is sourced from PubChem (CID 58163252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).