CID 58163042

C35H23F3IrN6-2 — CID 58163042

IUPAC—
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21
InChIInChI=1S/C18H14F3N2.C17H9N4.Ir/c1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;/h3-6,8-11H,1-2H3;1-6,8-10H;/q2*-1;
InChIKeyMRWVKMMEXLYFJN-UHFFFAOYSA-N
MW776.82 g/mol
LogP8.36
Rot. Bonds2

About CID 58163042

CID 58163042 (PubChem CID 58163042) has the molecular formula C35H23F3IrN6-2 and a molecular weight of 776.82 g/mol.

Molecular Properties

Compound NameCID 58163042
PubChem CID58163042
Molecular FormulaC35H23F3IrN6-2
Molecular Weight776.82 g/mol
Exact Mass777.16
IUPAC Name—
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21
InChIInChI=1S/C18H14F3N2.C17H9N4.Ir/c1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;/h3-6,8-11H,1-2H3;1-6,8-10H;/q2*-1;
InChIKeyMRWVKMMEXLYFJN-UHFFFAOYSA-N
XLogP8.36
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 58163042?
The IUPAC name of CID 58163042 (CID 58163042) is not available.
What is the SMILES notation for CID 58163042?
The canonical SMILES for CID 58163042 is Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21.
What is the InChIKey of CID 58163042?
The InChIKey is MRWVKMMEXLYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N2.C17H9N4.Ir/c1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;/h3-6,8-11H,1-2H3;1-6,8-10H;/q2*-1;.
What are the key properties of CID 58163042?
CID 58163042 has a molecular weight of 776.82 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58163042 is sourced from PubChem (CID 58163042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).