bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium

C52H49F4IrN7O9S-2 — CID 161299564

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium
SMILESCc1ccnc(-c2cc(CC(=O)CCCC(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C30H37N5O9S.2C11H6F2N.Ir/c1-20-11-14-31-23(16-20)24-18-21(12-15-32-24)17-22(36)6-5-7-26(37)34-25(19-45(2,42)43)30(41)33-13-4-3-8-29(40)44-35-27(38)9-10-28(35)39;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h11-12,14-16,18,25H,3-10,13,17,19H2,1-2H3,(H,33,41)(H,34,37);2*1-4,6-7H;/q;2*-1;
InChIKeyMROVIMZJQUCXJM-UHFFFAOYSA-N
MW1216.28 g/mol
LogP6.81
Rot. Bonds19

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium (PubChem CID 161299564) has the molecular formula C52H49F4IrN7O9S-2 and a molecular weight of 1216.28 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium
PubChem CID161299564
Molecular FormulaC52H49F4IrN7O9S-2
Molecular Weight1216.28 g/mol
Exact Mass1216.29
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium
SMILESCc1ccnc(-c2cc(CC(=O)CCCC(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C30H37N5O9S.2C11H6F2N.Ir/c1-20-11-14-31-23(16-20)24-18-21(12-15-32-24)17-22(36)6-5-7-26(37)34-25(19-45(2,42)43)30(41)33-13-4-3-8-29(40)44-35-27(38)9-10-28(35)39;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h11-12,14-16,18,25H,3-10,13,17,19H2,1-2H3,(H,33,41)(H,34,37);2*1-4,6-7H;/q;2*-1;
InChIKeyMROVIMZJQUCXJM-UHFFFAOYSA-N
XLogP6.81
TPSA224.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.28
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium with MolForge

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Related Compounds

3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 159212817
iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(2-phenylpyridine)
CID 160611687
iridium;2-(4-methyl-2-pyridinyl)-N-[3-methylsulfonyl-1-oxo-1-[[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]amino]propan-2-yl]pyridine-4-carboxamide;bis(1-phenylpyrazole)
CID 158557139
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate
CID 89171736
disodium;[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-pyridinyl]-4-pyridinyl]methanesulfonate;2-(4-methanidyl-2-pyridinyl)-4-methylpyridine;ruthenium;[2-[4-(sulfonatomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate
CID 58079219
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;1,5-dimethylpyrazole-3-carboxylic acid;1-(1,5-dimethylpyrazol-3-yl)ethenol;bis(iridium)
CID 157130011
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(1,5-dimethylpyrazole-3-carboxylic acid);tetrakis(iridium)
CID 158525586
disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-(4-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonate;ruthenium;[2-[4-(sulfonatomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide
CID 161419497
disodium;(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoate;[2-(4-methanidyl-2-pyridinyl)-4-pyridinyl]methanesulfonic acid;ruthenium;[2-[4-(sulfomethyl)-2-pyridinyl]-4-pyridinyl]methanesulfonate;sulfur trioxide
CID 161419498
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium (CID 161299564) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium is Cc1ccnc(-c2cc(CC(=O)CCCC(=O)NC(CS(C)(=O)=O)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium?
The InChIKey is MROVIMZJQUCXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O9S.2C11H6F2N.Ir/c1-20-11-14-31-23(16-20)24-18-21(12-15-32-24)17-22(36)6-5-7-26(37)34-25(19-45(2,42)43)30(41)33-13-4-3-8-29(40)44-35-27(38)9-10-28(35)39;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h11-12,14-16,18,25H,3-10,13,17,19H2,1-2H3,(H,33,41)(H,34,37);2*1-4,6-7H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium has a molecular weight of 1216.28 g/mol, XLogP of 6.81, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(2,5-dioxopyrrolidin-1-yl) 5-[[2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-methylsulfonylpropanoyl]amino]pentanoate;iridium is sourced from PubChem (CID 161299564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).