CID 176617836

C65H52F3IrN3O-2 — CID 176617836

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5cc(C(F)(F)F)c6ccccc6c5cc4c3c2)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C50H36F3N2O.C15H16N.Ir/c1-28(2)38-23-33(30-12-6-5-7-13-30)24-39(29(3)4)47(38)55-48-35-15-9-8-14-31(35)18-20-44(48)54-49(55)32-19-21-45-41(22-32)42-27-40-34(26-46(42)56-45)25-43(50(51,52)53)37-17-11-10-16-36(37)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-18,20-29H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOAXLJPDDMWTVCE-UHFFFAOYSA-N
MW1140.36 g/mol
LogP18.63
Rot. Bonds6

About CID 176617836

CID 176617836 (PubChem CID 176617836) has the molecular formula C65H52F3IrN3O-2 and a molecular weight of 1140.36 g/mol.

Molecular Properties

Compound NameCID 176617836
PubChem CID176617836
Molecular FormulaC65H52F3IrN3O-2
Molecular Weight1140.36 g/mol
Exact Mass1140.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5cc(C(F)(F)F)c6ccccc6c5cc4c3c2)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C50H36F3N2O.C15H16N.Ir/c1-28(2)38-23-33(30-12-6-5-7-13-30)24-39(29(3)4)47(38)55-48-35-15-9-8-14-31(35)18-20-44(48)54-49(55)32-19-21-45-41(22-32)42-27-40-34(26-46(42)56-45)25-43(50(51,52)53)37-17-11-10-16-36(37)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-18,20-29H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOAXLJPDDMWTVCE-UHFFFAOYSA-N
XLogP18.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.36
LogP ≤ 518.63
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 176617836?
The IUPAC name of CID 176617836 (CID 176617836) is not available.
What is the SMILES notation for CID 176617836?
The canonical SMILES for CID 176617836 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5cc(C(F)(F)F)c6ccccc6c5cc4c3c2)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 176617836?
The InChIKey is OAXLJPDDMWTVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F3N2O.C15H16N.Ir/c1-28(2)38-23-33(30-12-6-5-7-13-30)24-39(29(3)4)47(38)55-48-35-15-9-8-14-31(35)18-20-44(48)54-49(55)32-19-21-45-41(22-32)42-27-40-34(26-46(42)56-45)25-43(50(51,52)53)37-17-11-10-16-36(37)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-18,20-29H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176617836?
CID 176617836 has a molecular weight of 1140.36 g/mol, XLogP of 18.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617836 is sourced from PubChem (CID 176617836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).