CID 155645247

C37H29F3IrN11-5 — CID 155645247

IUPAC—
SMILESCC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[Ir]
InChIInChI=1S/C22H15F3N6.C15H14N5.Ir/c1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyNWCUXAJGDRDYME-UHFFFAOYSA-N
MW876.93 g/mol
LogP6.51
Rot. Bonds5

About CID 155645247

CID 155645247 (PubChem CID 155645247) has the molecular formula C37H29F3IrN11-5 and a molecular weight of 876.93 g/mol.

Molecular Properties

Compound NameCID 155645247
PubChem CID155645247
Molecular FormulaC37H29F3IrN11-5
Molecular Weight876.93 g/mol
Exact Mass877.22
IUPAC Name—
SMILESCC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[Ir]
InChIInChI=1S/C22H15F3N6.C15H14N5.Ir/c1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyNWCUXAJGDRDYME-UHFFFAOYSA-N
XLogP6.51
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.93
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 155645247?
The IUPAC name of CID 155645247 (CID 155645247) is not available.
What is the SMILES notation for CID 155645247?
The canonical SMILES for CID 155645247 is CC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.[Ir].
What is the InChIKey of CID 155645247?
The InChIKey is NWCUXAJGDRDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6.C15H14N5.Ir/c1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of CID 155645247?
CID 155645247 has a molecular weight of 876.93 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645247 is sourced from PubChem (CID 155645247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).