4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))

C224H139Ir3N12O3 — CID 158941708

IUPAC4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))
SMILESCc1cc2c(oc3c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5oc6cccnc6c5cn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ncnc5oc6ccccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
InChIInChI=1S/C76H49N4O.2C74H45N4O.3Ir/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73;1-2-15-49(16-3-1)50-26-28-53(29-27-50)67-46-56(71-47-73-68(48-78-71)74-72(79-73)25-14-42-77-74)38-39-66(67)65-22-9-8-21-64(65)59-44-57(62-19-6-4-17-60(62)51-30-34-54(35-31-51)69-23-10-12-40-75-69)43-58(45-59)63-20-7-5-18-61(63)52-32-36-55(37-33-52)70-24-11-13-41-76-70;1-2-16-49(17-3-1)50-28-30-53(31-29-50)68-47-56(73-72-67-24-10-11-27-71(67)79-74(72)78-48-77-73)40-41-66(68)65-23-9-8-22-64(65)59-45-57(62-20-6-4-18-60(62)51-32-36-54(37-33-51)69-25-12-14-42-75-69)44-58(46-59)63-21-7-5-19-61(63)52-34-38-55(39-35-52)70-26-13-15-43-76-70;;;/h3-34,36,39-48H,1-2H3;1-34,36,39-48H;1-36,38,41-48H;;;/q3*-3;3*+3
InChIKeyJTYUYIOFTDDROB-UHFFFAOYSA-N
MW3623.31 g/mol
LogP57.32
Rot. Bonds33

About 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))

4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) (PubChem CID 158941708) has the molecular formula C224H139Ir3N12O3 and a molecular weight of 3623.31 g/mol. Its IUPAC name is 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)).

Molecular Properties

Compound Name4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))
PubChem CID158941708
Molecular FormulaC224H139Ir3N12O3
Molecular Weight3623.31 g/mol
Exact Mass3623.00
IUPAC Name4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))
SMILESCc1cc2c(oc3c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5oc6cccnc6c5cn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ncnc5oc6ccccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
InChIInChI=1S/C76H49N4O.2C74H45N4O.3Ir/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73;1-2-15-49(16-3-1)50-26-28-53(29-27-50)67-46-56(71-47-73-68(48-78-71)74-72(79-73)25-14-42-77-74)38-39-66(67)65-22-9-8-21-64(65)59-44-57(62-19-6-4-17-60(62)51-30-34-54(35-31-51)69-23-10-12-40-75-69)43-58(45-59)63-20-7-5-18-61(63)52-32-36-55(37-33-52)70-24-11-13-41-76-70;1-2-16-49(17-3-1)50-28-30-53(31-29-50)68-47-56(73-72-67-24-10-11-27-71(67)79-74(72)78-48-77-73)40-41-66(68)65-23-9-8-22-64(65)59-45-57(62-20-6-4-18-60(62)51-32-36-54(37-33-51)69-25-12-14-42-75-69)44-58(46-59)63-21-7-5-19-61(63)52-34-38-55(39-35-52)70-26-13-15-43-76-70;;;/h3-34,36,39-48H,1-2H3;1-34,36,39-48H;1-36,38,41-48H;;;/q3*-3;3*+3
InChIKeyJTYUYIOFTDDROB-UHFFFAOYSA-N
XLogP57.32
TPSA194.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003623.31
LogP ≤ 557.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) with MolForge

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Related Compounds

4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
CID 165148277
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-b]pyrazine;iridium(3+)
CID 153458218
5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)
CID 153458026
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
CID 165148359
10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153458251
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4,5-dimethylpyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;2-[4-[2-[3-[2-[2-(4-dibenzofuran-3-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(4,5-dimethyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;tris(iridium(3+))
CID 158008151
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
CID 153458082
4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
CID 169036277
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
CID 153458228
iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 153458434
2-[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-methylpyridine;tris(iridium(3+));2-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine
CID 158219813
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 153457894

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))?
The IUPAC name of 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) (CID 158941708) is 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)).
What is the SMILES notation for 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))?
The canonical SMILES for 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) is Cc1cc2c(oc3c(-c4[c-]cc(-c5ccccc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6)c5)c(-c5ccc(-c6ccccc6)cc5)c4)nccc32)c(C)n1.[Ir+3].[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5oc6cccnc6c5cn4)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ncnc5oc6ccccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.
What is the InChIKey of 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))?
The InChIKey is JTYUYIOFTDDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N4O.2C74H45N4O.3Ir/c1-49-44-71-69-40-43-79-74(76(69)81-75(71)50(2)80-49)58-38-39-68(70(48-58)55-28-26-52(27-29-55)51-16-4-3-5-17-51)67-23-11-10-22-66(67)61-46-59(64-20-8-6-18-62(64)53-30-34-56(35-31-53)72-24-12-14-41-77-72)45-60(47-61)65-21-9-7-19-63(65)54-32-36-57(37-33-54)73-25-13-15-42-78-73;1-2-15-49(16-3-1)50-26-28-53(29-27-50)67-46-56(71-47-73-68(48-78-71)74-72(79-73)25-14-42-77-74)38-39-66(67)65-22-9-8-21-64(65)59-44-57(62-19-6-4-17-60(62)51-30-34-54(35-31-51)69-23-10-12-40-75-69)43-58(45-59)63-20-7-5-18-61(63)52-32-36-55(37-33-52)70-24-11-13-41-76-70;1-2-16-49(17-3-1)50-28-30-53(31-29-50)68-47-56(73-72-67-24-10-11-27-71(67)79-74(72)78-48-77-73)40-41-66(68)65-23-9-8-22-64(65)59-45-57(62-20-6-4-18-60(62)51-32-36-54(37-33-51)69-25-12-14-42-75-69)44-58(46-59)63-21-7-5-19-61(63)52-34-38-55(39-35-52)70-26-13-15-43-76-70;;;/h3-34,36,39-48H,1-2H3;1-34,36,39-48H;1-36,38,41-48H;;;/q3*-3;3*+3.
What are the key properties of 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+))?
4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) has a molecular weight of 3623.31 g/mol, XLogP of 57.32, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;10-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4,6-dimethyl-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;tris(iridium(3+)) is sourced from PubChem (CID 158941708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).