1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))

C80H56Ir2N10O4 — CID 153434639

IUPAC1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))
SMILESCN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cccc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C48H32N6O2.C32H24N4O2.2Ir/c1-53(40-22-18-34(19-23-40)44-12-5-7-26-49-44)47(55)38-30-37(43-11-4-3-10-42(43)33-14-16-36(17-15-33)46-51-28-9-29-52-46)31-39(32-38)48(56)54(2)41-24-20-35(21-25-41)45-13-6-8-27-50-45;1-35(27-16-12-23(13-17-27)29-10-3-5-20-33-29)31(37)25-8-7-9-26(22-25)32(38)36(2)28-18-14-24(15-19-28)30-11-4-6-21-34-30;;/h3-15,18,20,22-32H,1-2H3;3-12,14,16-22H,1-2H3;;/q-4;-2;2*+3
InChIKeyCSAXJEMCAKMWHU-UHFFFAOYSA-N
MW1605.83 g/mol
LogP15.31
Rot. Bonds15

About 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))

1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) (PubChem CID 153434639) has the molecular formula C80H56Ir2N10O4 and a molecular weight of 1605.83 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)).

Molecular Properties

Compound Name1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))
PubChem CID153434639
Molecular FormulaC80H56Ir2N10O4
Molecular Weight1605.83 g/mol
Exact Mass1606.37
IUPAC Name1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))
SMILESCN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cccc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C48H32N6O2.C32H24N4O2.2Ir/c1-53(40-22-18-34(19-23-40)44-12-5-7-26-49-44)47(55)38-30-37(43-11-4-3-10-42(43)33-14-16-36(17-15-33)46-51-28-9-29-52-46)31-39(32-38)48(56)54(2)41-24-20-35(21-25-41)45-13-6-8-27-50-45;1-35(27-16-12-23(13-17-27)29-10-3-5-20-33-29)31(37)25-8-7-9-26(22-25)32(38)36(2)28-18-14-24(15-19-28)30-11-4-6-21-34-30;;/h3-15,18,20,22-32H,1-2H3;3-12,14,16-22H,1-2H3;;/q-4;-2;2*+3
InChIKeyCSAXJEMCAKMWHU-UHFFFAOYSA-N
XLogP15.31
TPSA158.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001605.83
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) with MolForge

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Related Compounds

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[4-(3-Isoquinolin-6-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
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(5R)-5-(4-fluorophenyl)-2-imino-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 135155766
4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
CID 118154915
2-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
CID 118154918
4-[8-amino-3-[1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
CID 123146315
(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one
CID 135181627
4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
CID 144831973
[5-methyl-2-(6-methyl-3-pyridinyl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrimidin-5-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
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(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
CID 146439277
(3-Fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158691645
(3-Fluoro-2-pyrimidin-2-ylphenyl)-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(4-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159062866

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))?
The IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) (CID 153434639) is 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)).
What is the SMILES notation for 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))?
The canonical SMILES for 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) is CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)c1)c1c[c-]c(-c2ccccn2)cc1.CN(C(=O)c1cccc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].
What is the InChIKey of 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))?
The InChIKey is CSAXJEMCAKMWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6O2.C32H24N4O2.2Ir/c1-53(40-22-18-34(19-23-40)44-12-5-7-26-49-44)47(55)38-30-37(43-11-4-3-10-42(43)33-14-16-36(17-15-33)46-51-28-9-29-52-46)31-39(32-38)48(56)54(2)41-24-20-35(21-25-41)45-13-6-8-27-50-45;1-35(27-16-12-23(13-17-27)29-10-3-5-20-33-29)31(37)25-8-7-9-26(22-25)32(38)36(2)28-18-14-24(15-19-28)30-11-4-6-21-34-30;;/h3-15,18,20,22-32H,1-2H3;3-12,14,16-22H,1-2H3;;/q-4;-2;2*+3.
What are the key properties of 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+))?
1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) has a molecular weight of 1605.83 g/mol, XLogP of 15.31, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)-5-[2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]benzene-1,3-dicarboxamide;bis(iridium(3+)) is sourced from PubChem (CID 153434639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).