[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H48GeIrNO2S- — CID 156675885

IUPAC[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Ge](C)(C)c1ccc2nc(-c3[c-]cc4sc5ccccc5c4c3)cc(-c3ccccc3)c2c1.[Ir]
InChIInChI=1S/C30H24GeNS.C13H24O2.Ir/c1-31(2,3)22-14-15-27-25(18-22)24(20-9-5-4-6-10-20)19-28(32-27)21-13-16-30-26(17-21)23-11-7-8-12-29(23)33-30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBCRUKZZIKMRBPX-DZTQYQPZSA-N
MW907.76 g/mol
LogP12.15
Rot. Bonds10

About [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156675885) has the molecular formula C43H48GeIrNO2S- and a molecular weight of 907.76 g/mol. Its IUPAC name is [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156675885
Molecular FormulaC43H48GeIrNO2S-
Molecular Weight907.76 g/mol
Exact Mass909.23
IUPAC Name[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Ge](C)(C)c1ccc2nc(-c3[c-]cc4sc5ccccc5c4c3)cc(-c3ccccc3)c2c1.[Ir]
InChIInChI=1S/C30H24GeNS.C13H24O2.Ir/c1-31(2,3)22-14-15-27-25(18-22)24(20-9-5-4-6-10-20)19-28(32-27)21-13-16-30-26(17-21)23-11-7-8-12-29(23)33-30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBCRUKZZIKMRBPX-DZTQYQPZSA-N
XLogP12.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.76
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinolin-6-yl]silane
CID 156675948
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156675781
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172506456
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;iridium
CID 171764490
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764463
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 156675645
4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166026649
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957

Frequently Asked Questions

What is the IUPAC name of [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156675885) is [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Ge](C)(C)c1ccc2nc(-c3[c-]cc4sc5ccccc5c4c3)cc(-c3ccccc3)c2c1.[Ir].
What is the InChIKey of [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is BCRUKZZIKMRBPX-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H24GeNS.C13H24O2.Ir/c1-31(2,3)22-14-15-27-25(18-22)24(20-9-5-4-6-10-20)19-28(32-27)21-13-16-30-26(17-21)23-11-7-8-12-29(23)33-30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 907.76 g/mol, XLogP of 12.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-dibenzothiophen-3-id-2-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156675885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).