CID 157160608

C64H53F7Ir5N15-5 — CID 157160608

IUPAC—
SMILESCCc1cc2ccccc2c(-n2[c-]ccn2)n1.CCc1cccc(-n2[c-]nc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.CCc1cccc(-n2[c-]nc3ccccc32)n1.FCc1cccc(-n2[c-]cc3ccccc32)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H10FN2.2C14H12N3.C12H8F6N3.C10H11N4.5Ir/c15-10-12-5-3-7-14(16-12)17-9-8-11-4-1-2-6-13(11)17;1-2-11-6-5-9-14(16-11)17-10-15-12-7-3-4-8-13(12)17;1-2-12-10-11-6-3-4-7-13(11)14(16-12)17-9-5-8-15-17;1-2-7-4-3-5-8(20-7)21-6-19-9(11(13,14)15)10(21)12(16,17)18;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;;;;;/h1-8H,10H2;3-9H,2H2,1H3;3-8,10H,2H2,1H3;3-5H,2H2,1H3;4-6H,3H2,1-2H3;;;;;/q5*-1;;;;;
InChIKeyPIEYXDDKHYVACI-UHFFFAOYSA-N
MW2126.30 g/mol
LogP13.85
Rot. Bonds10

About CID 157160608

CID 157160608 (PubChem CID 157160608) has the molecular formula C64H53F7Ir5N15-5 and a molecular weight of 2126.30 g/mol.

Molecular Properties

Compound NameCID 157160608
PubChem CID157160608
Molecular FormulaC64H53F7Ir5N15-5
Molecular Weight2126.30 g/mol
Exact Mass2129.27
IUPAC Name—
SMILESCCc1cc2ccccc2c(-n2[c-]ccn2)n1.CCc1cccc(-n2[c-]nc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.CCc1cccc(-n2[c-]nc3ccccc32)n1.FCc1cccc(-n2[c-]cc3ccccc32)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H10FN2.2C14H12N3.C12H8F6N3.C10H11N4.5Ir/c15-10-12-5-3-7-14(16-12)17-9-8-11-4-1-2-6-13(11)17;1-2-11-6-5-9-14(16-11)17-10-15-12-7-3-4-8-13(12)17;1-2-12-10-11-6-3-4-7-13(11)14(16-12)17-9-5-8-15-17;1-2-7-4-3-5-8(20-7)21-6-19-9(11(13,14)15)10(21)12(16,17)18;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;;;;;/h1-8H,10H2;3-9H,2H2,1H3;3-8,10H,2H2,1H3;3-5H,2H2,1H3;4-6H,3H2,1-2H3;;;;;/q5*-1;;;;;
InChIKeyPIEYXDDKHYVACI-UHFFFAOYSA-N
XLogP13.85
TPSA153.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.30
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 157160608?
The IUPAC name of CID 157160608 (CID 157160608) is not available.
What is the SMILES notation for CID 157160608?
The canonical SMILES for CID 157160608 is CCc1cc2ccccc2c(-n2[c-]ccn2)n1.CCc1cccc(-n2[c-]nc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.CCc1cccc(-n2[c-]nc3ccccc32)n1.FCc1cccc(-n2[c-]cc3ccccc32)n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157160608?
The InChIKey is PIEYXDDKHYVACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN2.2C14H12N3.C12H8F6N3.C10H11N4.5Ir/c15-10-12-5-3-7-14(16-12)17-9-8-11-4-1-2-6-13(11)17;1-2-11-6-5-9-14(16-11)17-10-15-12-7-3-4-8-13(12)17;1-2-12-10-11-6-3-4-7-13(11)14(16-12)17-9-5-8-15-17;1-2-7-4-3-5-8(20-7)21-6-19-9(11(13,14)15)10(21)12(16,17)18;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;;;;;/h1-8H,10H2;3-9H,2H2,1H3;3-8,10H,2H2,1H3;3-5H,2H2,1H3;4-6H,3H2,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 157160608?
CID 157160608 has a molecular weight of 2126.30 g/mol, XLogP of 13.85, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157160608 is sourced from PubChem (CID 157160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).