CID 16688127

C28H31ClF6IrN2Sb+ — CID 16688127

IUPAC—
SMILESC[C@@H](/N=C/c1ccccn1)c1cccc2ccccc12.C[C]1[C](C)[C](C)[C](C)[C]1C.Cl[Ir+2].F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C18H16N2.C10H15.ClH.6FH.Ir.Sb/c1-14(20-13-16-9-4-5-12-19-16)17-11-6-8-15-7-2-3-10-18(15)17;1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h2-14H,1H3;1-5H3;7*1H;;/q;;;;;;;;;+3;+5/p-7/b20-13+;;;;;;;;;;/t14-;;;;;;;;;;/m1........../s1
InChIKeyVIBANHFYQSOTES-QCJQEWOTSA-G
MW858.99 g/mol
LogP10.21
Rot. Bonds3

About CID 16688127

CID 16688127 (PubChem CID 16688127) has the molecular formula C28H31ClF6IrN2Sb+ and a molecular weight of 858.99 g/mol.

Molecular Properties

Compound NameCID 16688127
PubChem CID16688127
Molecular FormulaC28H31ClF6IrN2Sb+
Molecular Weight858.99 g/mol
Exact Mass858.07
IUPAC Name—
SMILESC[C@@H](/N=C/c1ccccn1)c1cccc2ccccc12.C[C]1[C](C)[C](C)[C](C)[C]1C.Cl[Ir+2].F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C18H16N2.C10H15.ClH.6FH.Ir.Sb/c1-14(20-13-16-9-4-5-12-19-16)17-11-6-8-15-7-2-3-10-18(15)17;1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h2-14H,1H3;1-5H3;7*1H;;/q;;;;;;;;;+3;+5/p-7/b20-13+;;;;;;;;;;/t14-;;;;;;;;;;/m1........../s1
InChIKeyVIBANHFYQSOTES-QCJQEWOTSA-G
XLogP10.21
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 16688127?
The IUPAC name of CID 16688127 (CID 16688127) is not available.
What is the SMILES notation for CID 16688127?
The canonical SMILES for CID 16688127 is C[C@@H](/N=C/c1ccccn1)c1cccc2ccccc12.C[C]1[C](C)[C](C)[C](C)[C]1C.Cl[Ir+2].F[Sb-](F)(F)(F)(F)F.
What is the InChIKey of CID 16688127?
The InChIKey is VIBANHFYQSOTES-QCJQEWOTSA-G. The full InChI is InChI=1S/C18H16N2.C10H15.ClH.6FH.Ir.Sb/c1-14(20-13-16-9-4-5-12-19-16)17-11-6-8-15-7-2-3-10-18(15)17;1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h2-14H,1H3;1-5H3;7*1H;;/q;;;;;;;;;+3;+5/p-7/b20-13+;;;;;;;;;;/t14-;;;;;;;;;;/m1........../s1.
What are the key properties of CID 16688127?
CID 16688127 has a molecular weight of 858.99 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16688127 is sourced from PubChem (CID 16688127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).