[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C60H48F2GeIrN4OS-2 — CID 156672147

IUPAC[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2[c-]cc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)c1F.[Ir]
InChIInChI=1S/C42H25FN3OS.C18H23FGeN.Ir/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36;1-12(2)15-10-17(21-11-16(15)20(4,5)6)14-9-7-8-13(3)18(14)19;/h3-16,18-22H,1-2H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3,12D;
InChIKeyFHXOTLPMOCLEIR-KAULTNGISA-N
MW1179.99 g/mol
LogP16.39
Rot. Bonds7

About [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 156672147) has the molecular formula C60H48F2GeIrN4OS-2 and a molecular weight of 1179.99 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
PubChem CID156672147
Molecular FormulaC60H48F2GeIrN4OS-2
Molecular Weight1179.99 g/mol
Exact Mass1181.26
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2[c-]cc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)c1F.[Ir]
InChIInChI=1S/C42H25FN3OS.C18H23FGeN.Ir/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36;1-12(2)15-10-17(21-11-16(15)20(4,5)6)14-9-7-8-13(3)18(14)19;/h3-16,18-22H,1-2H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3,12D;
InChIKeyFHXOTLPMOCLEIR-KAULTNGISA-N
XLogP16.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.99
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 156672147) is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is Cc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2[c-]cc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)c1F.[Ir].
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The InChIKey is FHXOTLPMOCLEIR-KAULTNGISA-N. The full InChI is InChI=1S/C42H25FN3OS.C18H23FGeN.Ir/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36;1-12(2)15-10-17(21-11-16(15)20(4,5)6)14-9-7-8-13(3)18(14)19;/h3-16,18-22H,1-2H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3,12D;.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 1179.99 g/mol, XLogP of 16.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 156672147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).