CID 161083804

C37H31F3Ir2N6O-4 — CID 161083804

IUPAC—
SMILESCC(C)N1[CH-]N(c2[c-]cccc2)c2nc3oc4ccccc4c3cc21.CC(C)N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[Ir]
InChIInChI=1S/C21H17N3O.C16H14F3N3.2Ir/c1-14(2)23-13-24(15-8-4-3-5-9-15)20-18(23)12-17-16-10-6-7-11-19(16)25-21(17)22-20;1-11(2)21-10-22(13-6-4-3-5-7-13)15-14(21)8-12(9-20-15)16(17,18)19;;/h3-8,10-14H,1-2H3;3-6,8-11H,1-2H3;;/q2*-2;;
InChIKeyRRMIUDBLIMYZEH-UHFFFAOYSA-N
MW1017.12 g/mol
LogP9.65
Rot. Bonds4

About CID 161083804

CID 161083804 (PubChem CID 161083804) has the molecular formula C37H31F3Ir2N6O-4 and a molecular weight of 1017.12 g/mol.

Molecular Properties

Compound NameCID 161083804
PubChem CID161083804
Molecular FormulaC37H31F3Ir2N6O-4
Molecular Weight1017.12 g/mol
Exact Mass1018.18
IUPAC Name—
SMILESCC(C)N1[CH-]N(c2[c-]cccc2)c2nc3oc4ccccc4c3cc21.CC(C)N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[Ir]
InChIInChI=1S/C21H17N3O.C16H14F3N3.2Ir/c1-14(2)23-13-24(15-8-4-3-5-9-15)20-18(23)12-17-16-10-6-7-11-19(16)25-21(17)22-20;1-11(2)21-10-22(13-6-4-3-5-7-13)15-14(21)8-12(9-20-15)16(17,18)19;;/h3-8,10-14H,1-2H3;3-6,8-11H,1-2H3;;/q2*-2;;
InChIKeyRRMIUDBLIMYZEH-UHFFFAOYSA-N
XLogP9.65
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.12
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 161083804?
The IUPAC name of CID 161083804 (CID 161083804) is not available.
What is the SMILES notation for CID 161083804?
The canonical SMILES for CID 161083804 is CC(C)N1[CH-]N(c2[c-]cccc2)c2nc3oc4ccccc4c3cc21.CC(C)N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[Ir].
What is the InChIKey of CID 161083804?
The InChIKey is RRMIUDBLIMYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C16H14F3N3.2Ir/c1-14(2)23-13-24(15-8-4-3-5-9-15)20-18(23)12-17-16-10-6-7-11-19(16)25-21(17)22-20;1-11(2)21-10-22(13-6-4-3-5-7-13)15-14(21)8-12(9-20-15)16(17,18)19;;/h3-8,10-14H,1-2H3;3-6,8-11H,1-2H3;;/q2*-2;;.
What are the key properties of CID 161083804?
CID 161083804 has a molecular weight of 1017.12 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161083804 is sourced from PubChem (CID 161083804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).