benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide

C237H248F2Ir3N20O2-8 — CID 159467998

IUPACbenzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
SMILESC=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=[N+]1C=C(CC[C@@H]2CC(CCc3ccc(=C4C=CC=C[C-]4C)[n+](=C)c3)C[C@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)C=C[C-]1c1ccccc1C.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(CCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.c1ccccc1
InChIInChI=1S/C51H57N3.2C50H59N3.C21H20N4.C17H14N2O.C16H12N2O.C15H8F2N.C11H13N2.C6H6.3Ir/c1-37-13-7-10-16-46(37)49-28-25-40(34-52(49)4)19-22-43-31-44(23-20-41-26-29-50(53(5)35-41)47-17-11-8-14-38(47)2)33-45(32-43)24-21-42-27-30-51(54(6)36-42)48-18-12-9-15-39(48)3;2*1-9-45(36(2)3)48-27-24-39(33-51(48)6)18-21-42-30-43(22-19-40-25-28-49(52(7)34-40)46-16-12-10-14-37(46)4)32-44(31-42)23-20-41-26-29-50(53(8)35-41)47-17-13-11-15-38(47)5;1-3-8-20(9-4-1)24-16-14-22(18-24)12-7-13-23-15-17-25(19-23)21-10-5-2-6-11-21;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-4-6-5-3-1;;;/h7-18,25-30,34-36,43-45H,4-6,19-24,31-33H2,1-3H3;2*9-17,24-29,33-35,42-44H,1,6-8,18-23,30-32H2,2-5H3;1-6,8,10,14-19H,7,12-13H2;2-9,15H,10H2,1H3;2-6,8-11H,1H3;1-5,7-9H;3-8,12H,1-2H3;1-6H;;;/q;;;-4;;-2;2*-1;;;;/b;;;;;;;9-8?,13-10+;;;;/t43?,44-,45+;2*42?,43-,44+;;;;;;;;;
InChIKeyVFULAZZKXVLPHV-OUWHSAASSA-N
MW4023.38 g/mol
LogP51.14
Rot. Bonds47

About benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide

benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide (PubChem CID 159467998) has the molecular formula C237H248F2Ir3N20O2-8 and a molecular weight of 4023.38 g/mol. Its IUPAC name is benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide.

Molecular Properties

Compound Namebenzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
PubChem CID159467998
Molecular FormulaC237H248F2Ir3N20O2-8
Molecular Weight4023.38 g/mol
Exact Mass4022.88
IUPAC Namebenzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
SMILESC=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=[N+]1C=C(CC[C@@H]2CC(CCc3ccc(=C4C=CC=C[C-]4C)[n+](=C)c3)C[C@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)C=C[C-]1c1ccccc1C.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(CCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.c1ccccc1
InChIInChI=1S/C51H57N3.2C50H59N3.C21H20N4.C17H14N2O.C16H12N2O.C15H8F2N.C11H13N2.C6H6.3Ir/c1-37-13-7-10-16-46(37)49-28-25-40(34-52(49)4)19-22-43-31-44(23-20-41-26-29-50(53(5)35-41)47-17-11-8-14-38(47)2)33-45(32-43)24-21-42-27-30-51(54(6)36-42)48-18-12-9-15-39(48)3;2*1-9-45(36(2)3)48-27-24-39(33-51(48)6)18-21-42-30-43(22-19-40-25-28-49(52(7)34-40)46-16-12-10-14-37(46)4)32-44(31-42)23-20-41-26-29-50(53(8)35-41)47-17-13-11-15-38(47)5;1-3-8-20(9-4-1)24-16-14-22(18-24)12-7-13-23-15-17-25(19-23)21-10-5-2-6-11-21;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-4-6-5-3-1;;;/h7-18,25-30,34-36,43-45H,4-6,19-24,31-33H2,1-3H3;2*9-17,24-29,33-35,42-44H,1,6-8,18-23,30-32H2,2-5H3;1-6,8,10,14-19H,7,12-13H2;2-9,15H,10H2,1H3;2-6,8-11H,1H3;1-5,7-9H;3-8,12H,1-2H3;1-6H;;;/q;;;-4;;-2;2*-1;;;;/b;;;;;;;9-8?,13-10+;;;;/t43?,44-,45+;2*42?,43-,44+;;;;;;;;;
InChIKeyVFULAZZKXVLPHV-OUWHSAASSA-N
XLogP51.14
TPSA137.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms264
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004023.38
LogP ≤ 551.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide?
The IUPAC name of benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide (CID 159467998) is benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide.
What is the SMILES notation for benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide?
The canonical SMILES for benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide is C=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=CC(=c1ccc(CCC2C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C[C@@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)c[n+]1=C)[C-](C)C.C=[N+]1C=C(CC[C@@H]2CC(CCc3ccc(=C4C=CC=C[C-]4C)[n+](=C)c3)C[C@H](CCC3=C[N+](=C)[C-](c4ccccc4C)C=C3)C2)C=C[C-]1c1ccccc1C.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(CCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.c1ccccc1.
What is the InChIKey of benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide?
The InChIKey is VFULAZZKXVLPHV-OUWHSAASSA-N. The full InChI is InChI=1S/C51H57N3.2C50H59N3.C21H20N4.C17H14N2O.C16H12N2O.C15H8F2N.C11H13N2.C6H6.3Ir/c1-37-13-7-10-16-46(37)49-28-25-40(34-52(49)4)19-22-43-31-44(23-20-41-26-29-50(53(5)35-41)47-17-11-8-14-38(47)2)33-45(32-43)24-21-42-27-30-51(54(6)36-42)48-18-12-9-15-39(48)3;2*1-9-45(36(2)3)48-27-24-39(33-51(48)6)18-21-42-30-43(22-19-40-25-28-49(52(7)34-40)46-16-12-10-14-37(46)4)32-44(31-42)23-20-41-26-29-50(53(8)35-41)47-17-13-11-15-38(47)5;1-3-8-20(9-4-1)24-16-14-22(18-24)12-7-13-23-15-17-25(19-23)21-10-5-2-6-11-21;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-4-6-5-3-1;;;/h7-18,25-30,34-36,43-45H,4-6,19-24,31-33H2,1-3H3;2*9-17,24-29,33-35,42-44H,1,6-8,18-23,30-32H2,2-5H3;1-6,8,10,14-19H,7,12-13H2;2-9,15H,10H2,1H3;2-6,8-11H,1H3;1-5,7-9H;3-8,12H,1-2H3;1-6H;;;/q;;;-4;;-2;2*-1;;;;/b;;;;;;;9-8?,13-10+;;;;/t43?,44-,45+;2*42?,43-,44+;;;;;;;;;.
What are the key properties of benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide?
benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide has a molecular weight of 4023.38 g/mol, XLogP of 51.14, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;tris(iridium);bis(1-methylidene-5-[2-[(1S,5R)-3-[2-[1-methylidene-6-(4-methylpent-1-en-3-ylidene)pyridin-1-ium-3-yl]ethyl]-5-[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridin-1-ium-2-ide);6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide is sourced from PubChem (CID 159467998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).