CID 140637851

C44H40IrN5O2 — CID 140637851

IUPAC—
SMILESCC(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C27H25N2O.C17H15N3O.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;/h5-10,12-18H,1-4H3;3-7,9-12H,1-2H3;/q-1;-2;+3
InChIKeyGYCXIBYTFVMPNP-UHFFFAOYSA-N
MW863.05 g/mol
LogP11.46
Rot. Bonds6

About CID 140637851

CID 140637851 (PubChem CID 140637851) has the molecular formula C44H40IrN5O2 and a molecular weight of 863.05 g/mol.

Molecular Properties

Compound NameCID 140637851
PubChem CID140637851
Molecular FormulaC44H40IrN5O2
Molecular Weight863.05 g/mol
Exact Mass863.28
IUPAC Name—
SMILESCC(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C27H25N2O.C17H15N3O.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;/h5-10,12-18H,1-4H3;3-7,9-12H,1-2H3;/q-1;-2;+3
InChIKeyGYCXIBYTFVMPNP-UHFFFAOYSA-N
XLogP11.46
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 146934129
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
CID 140637801
CID 140637801
CID 140637879
CID 140637879
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
1-[[2,4-di(propan-2-yl)dibenzofuran-3-yl]methyl]-2-phenylimidazole;1-[[2,6-di(propan-2-yl)phenyl]methyl]-2-phenylimidazole;platinum(2+)
CID 171723096
1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
CID 58400900
1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylimidazole;iridium
CID 58400950
CID 58471916
CID 58471916
7-(2-phenylimidazol-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 86711088
4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole
CID 160590330

Frequently Asked Questions

What is the IUPAC name of CID 140637851?
The IUPAC name of CID 140637851 (CID 140637851) is not available.
What is the SMILES notation for CID 140637851?
The canonical SMILES for CID 140637851 is CC(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of CID 140637851?
The InChIKey is GYCXIBYTFVMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O.C17H15N3O.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;/h5-10,12-18H,1-4H3;3-7,9-12H,1-2H3;/q-1;-2;+3.
What are the key properties of CID 140637851?
CID 140637851 has a molecular weight of 863.05 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637851 is sourced from PubChem (CID 140637851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).