CID 176752916

C52H44FIrN3O-2 — CID 176752916

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccc[c-]c4c4nc5ccccc5n4c3cc12.[Ir]
InChIInChI=1S/C37H29N2O.C15H15FN.Ir/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyNPIWFTQGUIPSPY-UHFFFAOYSA-N
MW938.16 g/mol
LogP14.39
Rot. Bonds4

About CID 176752916

CID 176752916 (PubChem CID 176752916) has the molecular formula C52H44FIrN3O-2 and a molecular weight of 938.16 g/mol.

Molecular Properties

Compound NameCID 176752916
PubChem CID176752916
Molecular FormulaC52H44FIrN3O-2
Molecular Weight938.16 g/mol
Exact Mass938.31
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccc[c-]c4c4nc5ccccc5n4c3cc12.[Ir]
InChIInChI=1S/C37H29N2O.C15H15FN.Ir/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyNPIWFTQGUIPSPY-UHFFFAOYSA-N
XLogP14.39
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.16
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176753055
CID 176753055
23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
CID 176752917
CID 171461750
CID 171461750
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
CID 170537702
CID 171461706
CID 171461706
CID 171461647
CID 171461647
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,4-di(propan-2-yl)-7-(4-trimethylgermylphenyl)dibenzofuran-3-yl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium
CID 169322460
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537668
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727
CID 171461717
CID 171461717
CID 176752931
CID 176752931

Frequently Asked Questions

What is the IUPAC name of CID 176752916?
The IUPAC name of CID 176752916 (CID 176752916) is not available.
What is the SMILES notation for CID 176752916?
The canonical SMILES for CID 176752916 is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccc[c-]c4c4nc5ccccc5n4c3cc12.[Ir].
What is the InChIKey of CID 176752916?
The InChIKey is NPIWFTQGUIPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N2O.C15H15FN.Ir/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h5-10,12-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of CID 176752916?
CID 176752916 has a molecular weight of 938.16 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176752916 is sourced from PubChem (CID 176752916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).