2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane

C52H50GeIrN2OS-2 — CID 155610948

IUPAC2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
SMILESCC(C)C(C)c1ccnc(-c2[c-]cc3oc4cc(-c5cccc6c5sc5ccccc56)ccc4c3c2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C34H26NOS.C18H24GeN.Ir/c1-20(2)21(3)22-15-16-35-30(18-22)24-12-14-31-29(17-24)26-13-11-23(19-32(26)36-31)25-8-6-9-28-27-7-4-5-10-33(27)37-34(25)28;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h4-11,13-21H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyXEFMLNOWXWPEHL-UHFFFAOYSA-N
MW1015.88 g/mol
LogP14.53
Rot. Bonds8

About 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane

2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane (PubChem CID 155610948) has the molecular formula C52H50GeIrN2OS-2 and a molecular weight of 1015.88 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
PubChem CID155610948
Molecular FormulaC52H50GeIrN2OS-2
Molecular Weight1015.88 g/mol
Exact Mass1017.25
IUPAC Name2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
SMILESCC(C)C(C)c1ccnc(-c2[c-]cc3oc4cc(-c5cccc6c5sc5ccccc56)ccc4c3c2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C34H26NOS.C18H24GeN.Ir/c1-20(2)21(3)22-15-16-35-30(18-22)24-12-14-31-29(17-24)26-13-11-23(19-32(26)36-31)25-8-6-9-28-27-7-4-5-10-33(27)37-34(25)28;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h4-11,13-21H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyXEFMLNOWXWPEHL-UHFFFAOYSA-N
XLogP14.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.88
LogP ≤ 514.53
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-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500373
tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163905677
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[7-[3-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]dibenzofuran-3-yl]pyridine;iridium(3+)
CID 165149351
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The IUPAC name of 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane (CID 155610948) is 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The canonical SMILES for 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane is CC(C)C(C)c1ccnc(-c2[c-]cc3oc4cc(-c5cccc6c5sc5ccccc56)ccc4c3c2)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir].
What is the InChIKey of 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The InChIKey is XEFMLNOWXWPEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26NOS.C18H24GeN.Ir/c1-20(2)21(3)22-15-16-35-30(18-22)24-12-14-31-29(17-24)26-13-11-23(19-32(26)36-31)25-8-6-9-28-27-7-4-5-10-33(27)37-34(25)28;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h4-11,13-21H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane has a molecular weight of 1015.88 g/mol, XLogP of 14.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yl-3H-dibenzofuran-3-id-2-yl)-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane is sourced from PubChem (CID 155610948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).