[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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

C61H51FGeIrN4OS-2 — CID 156670236

IUPAC[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C42H25FN3OS.C19H26GeN.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;1-14(2)11-17-12-19(16-9-7-15(3)8-10-16)21-13-18(17)20(4,5)6;/h3-16,18-22H,1-2H3;7-9,12-14H,11H2,1-6H3;/q2*-1;/i;3D3,11D2;
InChIKeyWFTOQSDZIOQDBV-ULMMDMJCSA-N
MW1177.03 g/mol
LogP16.33
Rot. Bonds8

About [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 156670236) has the molecular formula C61H51FGeIrN4OS-2 and a molecular weight of 1177.03 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 CID156670236
Molecular FormulaC61H51FGeIrN4OS-2
Molecular Weight1177.03 g/mol
Exact Mass1178.29
IUPAC Name[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C42H25FN3OS.C19H26GeN.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;1-14(2)11-17-12-19(16-9-7-15(3)8-10-16)21-13-18(17)20(4,5)6;/h3-16,18-22H,1-2H3;7-9,12-14H,11H2,1-6H3;/q2*-1;/i;3D3,11D2;
InChIKeyWFTOQSDZIOQDBV-ULMMDMJCSA-N
XLogP16.33
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.03
LogP ≤ 516.33
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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 156670236) is [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 WFTOQSDZIOQDBV-ULMMDMJCSA-N. The full InChI is InChI=1S/C42H25FN3OS.C19H26GeN.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;1-14(2)11-17-12-19(16-9-7-15(3)8-10-16)21-13-18(17)20(4,5)6;/h3-16,18-22H,1-2H3;7-9,12-14H,11H2,1-6H3;/q2*-1;/i;3D3,11D2;.
What are the key properties of [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 1177.03 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dideuterio-2-methylpropyl)-6-[4-(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 156670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).