CID 161255345

C62H61F3Ir6N22-6 — CID 161255345

IUPAC—
SMILESCC(C)(C)c1cn(-c2ccccn2)[c-]n1.CC(C)(C)c1n[c-]n(-c2ccccn2)n1.CC(C)(C)c1nn[c-]n1-c1ccccn1.CC(C)c1nn[c-]n1-c1ccccn1.FC(F)(F)c1cn(-c2ccccn2)[c-]n1.[C-]#[N+]c1cn[c-]n1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C12H14N3.2C11H13N4.C10H11N4.C9H5F3N3.C9H5N4.6Ir/c1-12(2,3)10-8-15(9-14-10)11-6-4-5-7-13-11;1-11(2,3)10-14-13-8-15(10)9-6-4-5-7-12-9;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-8(2)10-13-12-7-14(10)9-5-3-4-6-11-9;10-9(11,12)7-5-15(6-14-7)8-3-1-2-4-13-8;1-10-9-6-11-7-13(9)8-4-2-3-5-12-8;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;1-5H;2-6H;;;;;;/q6*-1;;;;;;
InChIKeyBCMYQTNLFGQQRN-UHFFFAOYSA-N
MW2324.62 g/mol
LogP11.16
Rot. Bonds7

About CID 161255345

CID 161255345 (PubChem CID 161255345) has the molecular formula C62H61F3Ir6N22-6 and a molecular weight of 2324.62 g/mol.

Molecular Properties

Compound NameCID 161255345
PubChem CID161255345
Molecular FormulaC62H61F3Ir6N22-6
Molecular Weight2324.62 g/mol
Exact Mass2328.32
IUPAC Name—
SMILESCC(C)(C)c1cn(-c2ccccn2)[c-]n1.CC(C)(C)c1n[c-]n(-c2ccccn2)n1.CC(C)(C)c1nn[c-]n1-c1ccccn1.CC(C)c1nn[c-]n1-c1ccccn1.FC(F)(F)c1cn(-c2ccccn2)[c-]n1.[C-]#[N+]c1cn[c-]n1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C12H14N3.2C11H13N4.C10H11N4.C9H5F3N3.C9H5N4.6Ir/c1-12(2,3)10-8-15(9-14-10)11-6-4-5-7-13-11;1-11(2,3)10-14-13-8-15(10)9-6-4-5-7-12-9;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-8(2)10-13-12-7-14(10)9-5-3-4-6-11-9;10-9(11,12)7-5-15(6-14-7)8-3-1-2-4-13-8;1-10-9-6-11-7-13(9)8-4-2-3-5-12-8;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;1-5H;2-6H;;;;;;/q6*-1;;;;;;
InChIKeyBCMYQTNLFGQQRN-UHFFFAOYSA-N
XLogP11.16
TPSA227.29 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.62
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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 161255345?
The IUPAC name of CID 161255345 (CID 161255345) is not available.
What is the SMILES notation for CID 161255345?
The canonical SMILES for CID 161255345 is CC(C)(C)c1cn(-c2ccccn2)[c-]n1.CC(C)(C)c1n[c-]n(-c2ccccn2)n1.CC(C)(C)c1nn[c-]n1-c1ccccn1.CC(C)c1nn[c-]n1-c1ccccn1.FC(F)(F)c1cn(-c2ccccn2)[c-]n1.[C-]#[N+]c1cn[c-]n1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 161255345?
The InChIKey is BCMYQTNLFGQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.2C11H13N4.C10H11N4.C9H5F3N3.C9H5N4.6Ir/c1-12(2,3)10-8-15(9-14-10)11-6-4-5-7-13-11;1-11(2,3)10-14-13-8-15(10)9-6-4-5-7-12-9;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-8(2)10-13-12-7-14(10)9-5-3-4-6-11-9;10-9(11,12)7-5-15(6-14-7)8-3-1-2-4-13-8;1-10-9-6-11-7-13(9)8-4-2-3-5-12-8;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;1-5H;2-6H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 161255345?
CID 161255345 has a molecular weight of 2324.62 g/mol, XLogP of 11.16, 7 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161255345 is sourced from PubChem (CID 161255345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).