CID 171716926

C54H56FGeIrN3S-2 — CID 171716926

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4cc5c(cc4c3c2)CCC2CCCCC52)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C39H39N2S.C15H17FGeN.Ir/c1-23(2)28-12-9-13-29(24(3)4)38(28)41-35-15-8-7-14-34(35)40-39(41)27-18-19-36-32(21-27)33-20-26-17-16-25-10-5-6-11-30(25)31(26)22-37(33)42-36;1-11-9-15(12-5-7-13(16)8-6-12)18-10-14(11)17(2,3)4;/h7-9,12-15,19-25,30H,5-6,10-11,16-17H2,1-4H3;5,7-10H,1-4H3;/q2*-1;/i;1D3;
InChIKeyGXMUUFVSGFLWBE-ICMJTWPQSA-N
MW1065.97 g/mol
LogP14.87
Rot. Bonds7

About CID 171716926

CID 171716926 (PubChem CID 171716926) has the molecular formula C54H56FGeIrN3S-2 and a molecular weight of 1065.97 g/mol.

Molecular Properties

Compound NameCID 171716926
PubChem CID171716926
Molecular FormulaC54H56FGeIrN3S-2
Molecular Weight1065.97 g/mol
Exact Mass1067.32
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4cc5c(cc4c3c2)CCC2CCCCC52)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C39H39N2S.C15H17FGeN.Ir/c1-23(2)28-12-9-13-29(24(3)4)38(28)41-35-15-8-7-14-34(35)40-39(41)27-18-19-36-32(21-27)33-20-26-17-16-25-10-5-6-11-30(25)31(26)22-37(33)42-36;1-11-9-15(12-5-7-13(16)8-6-12)18-10-14(11)17(2,3)4;/h7-9,12-15,19-25,30H,5-6,10-11,16-17H2,1-4H3;5,7-10H,1-4H3;/q2*-1;/i;1D3;
InChIKeyGXMUUFVSGFLWBE-ICMJTWPQSA-N
XLogP14.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.97
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659530
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
CID 157087846
CID 157087846
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659592
iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659595
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-ethyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-propan-2-yl-3-pyridinyl]-trimethylgermane;iridium
CID 156668772
4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 170941193
[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide
CID 176644248
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156657540
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659244
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156660240

Frequently Asked Questions

What is the IUPAC name of CID 171716926?
The IUPAC name of CID 171716926 (CID 171716926) is not available.
What is the SMILES notation for CID 171716926?
The canonical SMILES for CID 171716926 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4cc5c(cc4c3c2)CCC2CCCCC52)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1[Ge](C)(C)C.[Ir].
What is the InChIKey of CID 171716926?
The InChIKey is GXMUUFVSGFLWBE-ICMJTWPQSA-N. The full InChI is InChI=1S/C39H39N2S.C15H17FGeN.Ir/c1-23(2)28-12-9-13-29(24(3)4)38(28)41-35-15-8-7-14-34(35)40-39(41)27-18-19-36-32(21-27)33-20-26-17-16-25-10-5-6-11-30(25)31(26)22-37(33)42-36;1-11-9-15(12-5-7-13(16)8-6-12)18-10-14(11)17(2,3)4;/h7-9,12-15,19-25,30H,5-6,10-11,16-17H2,1-4H3;5,7-10H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of CID 171716926?
CID 171716926 has a molecular weight of 1065.97 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171716926 is sourced from PubChem (CID 171716926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).