12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile

C193H123IrN23O-2 — CID 158178568

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile
SMILESCc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C60H44N2.C48H32N2.C39H25N5.C18H3N11.C17H11N2O.C11H8N.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28;1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-44H;1-32H;1-25H;1H3;2-5,7-10H,1H3;1-6,8-9H;/q;;;;2*-1;
InChIKeyJKOKJXKUYDKGRC-UHFFFAOYSA-N
MW2972.48 g/mol
LogP49.16
Rot. Bonds22

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile (PubChem CID 158178568) has the molecular formula C193H123IrN23O-2 and a molecular weight of 2972.48 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile
PubChem CID158178568
Molecular FormulaC193H123IrN23O-2
Molecular Weight2972.48 g/mol
Exact Mass2970.99
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile
SMILESCc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C60H44N2.C48H32N2.C39H25N5.C18H3N11.C17H11N2O.C11H8N.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28;1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-44H;1-32H;1-25H;1H3;2-5,7-10H,1H3;1-6,8-9H;/q;;;;2*-1;
InChIKeyJKOKJXKUYDKGRC-UHFFFAOYSA-N
XLogP49.16
TPSA254.68 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms218
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002972.48
LogP ≤ 549.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile (CID 158178568) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile.
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile is Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile?
The InChIKey is JKOKJXKUYDKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2.C48H32N2.C39H25N5.C18H3N11.C17H11N2O.C11H8N.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28;1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-44H;1-32H;1-25H;1H3;2-5,7-10H,1H3;1-6,8-9H;/q;;;;2*-1;.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile has a molecular weight of 2972.48 g/mol, XLogP of 49.16, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,10-dicarbonitrile is sourced from PubChem (CID 158178568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).