CID 164790889

C62H45IrN3OS-2 — CID 164790889

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccc2c(oc3c2ccc2c4ccccc4sc23)c1-c1ccccn1
InChIInChI=1S/C39H33N2.C23H12NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-10-20-14(6-1)17-12-11-16-15-7-5-8-18(19-9-3-4-13-24-19)21(15)25-22(16)23(17)26-20;/h5-19,21-26H,1-4H3;1-7,9-13H;/q2*-1;
InChIKeyLXOMGLFXHNJGGM-UHFFFAOYSA-N
MW1072.35 g/mol
LogP17.53
Rot. Bonds6

About CID 164790889

CID 164790889 (PubChem CID 164790889) has the molecular formula C62H45IrN3OS-2 and a molecular weight of 1072.35 g/mol.

Molecular Properties

Compound NameCID 164790889
PubChem CID164790889
Molecular FormulaC62H45IrN3OS-2
Molecular Weight1072.35 g/mol
Exact Mass1072.29
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccc2c(oc3c2ccc2c4ccccc4sc23)c1-c1ccccn1
InChIInChI=1S/C39H33N2.C23H12NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-10-20-14(6-1)17-12-11-16-15-7-5-8-18(19-9-3-4-13-24-19)21(15)25-22(16)23(17)26-20;/h5-19,21-26H,1-4H3;1-7,9-13H;/q2*-1;
InChIKeyLXOMGLFXHNJGGM-UHFFFAOYSA-N
XLogP17.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.35
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 164790876
CID 164790876
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 168844914
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167338992
CID 171461717
CID 171461717
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 171051869
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660834
CID 171461742
CID 171461742

Frequently Asked Questions

What is the IUPAC name of CID 164790889?
The IUPAC name of CID 164790889 (CID 164790889) is not available.
What is the SMILES notation for CID 164790889?
The canonical SMILES for CID 164790889 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccc2c(oc3c2ccc2c4ccccc4sc23)c1-c1ccccn1.
What is the InChIKey of CID 164790889?
The InChIKey is LXOMGLFXHNJGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N2.C23H12NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-10-20-14(6-1)17-12-11-16-15-7-5-8-18(19-9-3-4-13-24-19)21(15)25-22(16)23(17)26-20;/h5-19,21-26H,1-4H3;1-7,9-13H;/q2*-1;.
What are the key properties of CID 164790889?
CID 164790889 has a molecular weight of 1072.35 g/mol, XLogP of 17.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164790889 is sourced from PubChem (CID 164790889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).