1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)

C161H138Ir2N12-12 — CID 159416754

IUPAC1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)
SMILESCc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cccc(C)c1N1[CH-]N(c2[c-]cc(CCc3cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)c3)cc2)c2ccccc21.[Ir].[Ir]
InChIInChI=1S/C86H72N6.C75H66N6.2Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;1-52-16-13-17-53(2)73(52)79-49-76(67-22-7-10-25-70(67)79)64-40-34-58(35-41-64)28-31-61-46-62(32-29-59-36-42-65(43-37-59)77-50-80(71-26-11-8-23-68(71)77)74-54(3)18-14-19-55(74)4)48-63(47-61)33-30-60-38-44-66(45-39-60)78-51-81(72-27-12-9-24-69(72)78)75-56(5)20-15-21-57(75)6;;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;7-27,34-40,42,44,46-51H,28-33H2,1-6H3;;/q2*-6;;
InChIKeyGARTWCWMRSMINH-UHFFFAOYSA-N
MW2625.39 g/mol
LogP39.47
Rot. Bonds33

About 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)

1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) (PubChem CID 159416754) has the molecular formula C161H138Ir2N12-12 and a molecular weight of 2625.39 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium).

Molecular Properties

Compound Name1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)
PubChem CID159416754
Molecular FormulaC161H138Ir2N12-12
Molecular Weight2625.39 g/mol
Exact Mass2625.05
IUPAC Name1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)
SMILESCc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cccc(C)c1N1[CH-]N(c2[c-]cc(CCc3cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)c3)cc2)c2ccccc21.[Ir].[Ir]
InChIInChI=1S/C86H72N6.C75H66N6.2Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;1-52-16-13-17-53(2)73(52)79-49-76(67-22-7-10-25-70(67)79)64-40-34-58(35-41-64)28-31-61-46-62(32-29-59-36-42-65(43-37-59)77-50-80(71-26-11-8-23-68(71)77)74-54(3)18-14-19-55(74)4)48-63(47-61)33-30-60-38-44-66(45-39-60)78-51-81(72-27-12-9-24-69(72)78)75-56(5)20-15-21-57(75)6;;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;7-27,34-40,42,44,46-51H,28-33H2,1-6H3;;/q2*-6;;
InChIKeyGARTWCWMRSMINH-UHFFFAOYSA-N
XLogP39.47
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002625.39
LogP ≤ 539.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) with MolForge

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Related Compounds

3-(4-tert-butylbenzene-6-id-1-yl)-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide;tetrakis(iridium);1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide
CID 159417650
1,5-bis(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;iridium
CID 140794449
1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazole
CID 58059093
4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 162468961
1,5-bis(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;tris(iridium);1-phenyl-3-(2-phenylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(2-phenylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide
CID 158893903
tetrakis(iridium);bis(2-[3-(4-methylbenzene-6-id-1-yl)-2H-benzimidazol-2-id-1-yl]phenol);1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide;bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide);2-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenol;2-(3-phenyl-2H-imidazol-2-id-1-yl)phenol
CID 162286572
pentakis(iridium);5-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;5-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;6-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-(2-methylphenyl)-1-phenyl-4-(trifluoromethyl)-2H-benzimidazol-2-ide;1-(2-methylphenyl)-3-phenyl-7-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide
CID 158949725
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
CID 164795877
CID 164795877
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 140736391
1,3-di(phenyl)-2H-benzimidazol-2-ide;osmium(7+);1-(phenylmethyl)-3-[[3-(phenylmethyl)-2H-benzimidazol-2-id-1-yl]methyl]-2H-benzimidazol-2-ide
CID 140903731
bis(1,4-dimethyl-2H-imidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514289

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)?
The IUPAC name of 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) (CID 159416754) is 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium).
What is the SMILES notation for 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)?
The canonical SMILES for 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) is Cc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cccc(C)c1N1[CH-]N(c2[c-]cc(CCc3cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)cc(CCc4c[c-]c(N5[CH-]N(c6c(C)cccc6C)c6ccccc65)cc4)c3)cc2)c2ccccc21.[Ir].[Ir].
What is the InChIKey of 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)?
The InChIKey is GARTWCWMRSMINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N6.C75H66N6.2Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;1-52-16-13-17-53(2)73(52)79-49-76(67-22-7-10-25-70(67)79)64-40-34-58(35-41-64)28-31-61-46-62(32-29-59-36-42-65(43-37-59)77-50-80(71-26-11-8-23-68(71)77)74-54(3)18-14-19-55(74)4)48-63(47-61)33-30-60-38-44-66(45-39-60)78-51-81(72-27-12-9-24-69(72)78)75-56(5)20-15-21-57(75)6;;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;7-27,34-40,42,44,46-51H,28-33H2,1-6H3;;/q2*-6;;.
What are the key properties of 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)?
1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) has a molecular weight of 2625.39 g/mol, XLogP of 39.47, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium) is sourced from PubChem (CID 159416754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).