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

C86H58Ir2N10O4 — CID 153448972

IUPAC5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)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(-c3[c-]cc(-c4ccccc4-c4cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)c4)cn3)nc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C86H58N10O4.2Ir/c1-93(69-35-25-57(26-36-69)77-21-9-13-45-87-77)83(97)65-49-63(50-66(53-65)84(98)94(2)70-37-27-58(28-38-70)78-22-10-14-46-88-78)75-19-7-5-17-73(75)61-33-43-81(91-55-61)82-44-34-62(56-92-82)74-18-6-8-20-76(74)64-51-67(85(99)95(3)71-39-29-59(30-40-71)79-23-11-15-47-89-79)54-68(52-64)86(100)96(4)72-41-31-60(32-42-72)80-24-12-16-48-90-80;;/h5-25,27,29,31,33-42,45-56H,1-4H3;;/q-6;2*+3
InChIKeyRVYKJVQBWKQUQM-UHFFFAOYSA-N
MW1679.91 g/mol
LogP16.96
Rot. Bonds17

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

5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (PubChem CID 153448972) has the molecular formula C86H58Ir2N10O4 and a molecular weight of 1679.91 g/mol. Its IUPAC name is 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)).

Molecular Properties

Compound Name5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))
PubChem CID153448972
Molecular FormulaC86H58Ir2N10O4
Molecular Weight1679.91 g/mol
Exact Mass1680.39
IUPAC Name5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)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(-c3[c-]cc(-c4ccccc4-c4cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)c4)cn3)nc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C86H58N10O4.2Ir/c1-93(69-35-25-57(26-36-69)77-21-9-13-45-87-77)83(97)65-49-63(50-66(53-65)84(98)94(2)70-37-27-58(28-38-70)78-22-10-14-46-88-78)75-19-7-5-17-73(75)61-33-43-81(91-55-61)82-44-34-62(56-92-82)74-18-6-8-20-76(74)64-51-67(85(99)95(3)71-39-29-59(30-40-71)79-23-11-15-47-89-79)54-68(52-64)86(100)96(4)72-41-31-60(32-42-72)80-24-12-16-48-90-80;;/h5-25,27,29,31,33-42,45-56H,1-4H3;;/q-6;2*+3
InChIKeyRVYKJVQBWKQUQM-UHFFFAOYSA-N
XLogP16.96
TPSA158.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001679.91
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

6,13-Bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71458562
6,13-Bis(1-methylquinolin-1-ium-5-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168269751
6,13-Bis[(pyridin-3-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 2925566
6,13-Bis(1-methylquinolin-1-ium-6-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168277024
6,13-Bis(1-methylquinolin-1-ium-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168294623
Perampanel Hydrate
CID 70679123
7,18-Bis(2-pyridin-2-ylethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 10326241
2,9-Bis(2-(pyridin-4-yl)ethyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
CID 20661202
6,13-Bis[2-(pyridin-4-yl)ethyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 102180043
2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzamide;2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N-dimethylbenzamide;2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N-propylbenzamide;5-[2-(2-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline;5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N,2-trimethylaniline
CID 157131566
N,N-diethyl-3-[2-(6-methylpyridin-2-yl)ethenyl]benzamide;2-methyl-6-[(E)-2-pyridin-4-ylethenyl]pyridine;2-methyl-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine
CID 160341334
2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzamide;2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N-dimethylbenzamide;2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N-propylbenzamide;5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N,2-trimethylaniline
CID 160472542

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?
The IUPAC name of 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (CID 153448972) is 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)).
What is the SMILES notation for 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?
The canonical SMILES for 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)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(-c3[c-]cc(-c4ccccc4-c4cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)cc(C(=O)N(C)c5c[c-]c(-c6ccccn6)cc5)c4)cn3)nc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].
What is the InChIKey of 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?
The InChIKey is RVYKJVQBWKQUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N10O4.2Ir/c1-93(69-35-25-57(26-36-69)77-21-9-13-45-87-77)83(97)65-49-63(50-66(53-65)84(98)94(2)70-37-27-58(28-38-70)78-22-10-14-46-88-78)75-19-7-5-17-73(75)61-33-43-81(91-55-61)82-44-34-62(56-92-82)74-18-6-8-20-76(74)64-51-67(85(99)95(3)71-39-29-59(30-40-71)79-23-11-15-47-89-79)54-68(52-64)86(100)96(4)72-41-31-60(32-42-72)80-24-12-16-48-90-80;;/h5-25,27,29,31,33-42,45-56H,1-4H3;;/q-6;2*+3.
What are the key properties of 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?
5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) has a molecular weight of 1679.91 g/mol, XLogP of 16.96, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-[2-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) is sourced from PubChem (CID 153448972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).