CID 177271309

C37H26IrN4O-2 — CID 177271309

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[Ir].[c-]1ccc2oc3ccc4cccc5c4c3c2c1c1nc2ccccc2n51
InChIInChI=1S/C23H11N2O.C14H15N2.Ir/c1-2-8-16-15(7-1)24-23-14-6-4-10-18-21(14)22-19(26-18)12-11-13-5-3-9-17(20(13)22)25(16)23;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h1-5,7-12H;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyUYKHXFFBKSWMTL-UHFFFAOYSA-N
MW734.86 g/mol
LogP9.17
Rot. Bonds1

About CID 177271309

CID 177271309 (PubChem CID 177271309) has the molecular formula C37H26IrN4O-2 and a molecular weight of 734.86 g/mol.

Molecular Properties

Compound NameCID 177271309
PubChem CID177271309
Molecular FormulaC37H26IrN4O-2
Molecular Weight734.86 g/mol
Exact Mass735.17
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[Ir].[c-]1ccc2oc3ccc4cccc5c4c3c2c1c1nc2ccccc2n51
InChIInChI=1S/C23H11N2O.C14H15N2.Ir/c1-2-8-16-15(7-1)24-23-14-6-4-10-18-21(14)22-19(26-18)12-11-13-5-3-9-17(20(13)22)25(16)23;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h1-5,7-12H;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyUYKHXFFBKSWMTL-UHFFFAOYSA-N
XLogP9.17
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
CID 177303060
CID 177303060
CID 176624428
CID 176624428
6-tert-butyl-4-methyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604497
CID 176753049
CID 176753049
CID 176823573
CID 176823573
CID 164805417
CID 164805417
CID 176624397
CID 176624397
CID 171043643
CID 171043643
CID 177303221
CID 177303221
CID 176752916
CID 176752916
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444

Frequently Asked Questions

What is the IUPAC name of CID 177271309?
The IUPAC name of CID 177271309 (CID 177271309) is not available.
What is the SMILES notation for CID 177271309?
The canonical SMILES for CID 177271309 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[Ir].[c-]1ccc2oc3ccc4cccc5c4c3c2c1c1nc2ccccc2n51.
What is the InChIKey of CID 177271309?
The InChIKey is UYKHXFFBKSWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N2O.C14H15N2.Ir/c1-2-8-16-15(7-1)24-23-14-6-4-10-18-21(14)22-19(26-18)12-11-13-5-3-9-17(20(13)22)25(16)23;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h1-5,7-12H;4-7,9-10H,1-3H3;/q2*-1;.
What are the key properties of CID 177271309?
CID 177271309 has a molecular weight of 734.86 g/mol, XLogP of 9.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177271309 is sourced from PubChem (CID 177271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).