3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine

C184H128IrN13S- — CID 157257575

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2nnc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C43H31N.C42H30N2.C32H22N4.C32H21N3S.C24H16N2.C11H8N.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-11-23(12-4-1)31-33-34-32(36(31)25-13-5-2-6-14-25)24-19-21-26(22-20-24)35-29-17-9-7-15-27(29)28-16-8-10-18-30(28)35;1-3-10-23(11-4-1)31-33-34-32(35(31)25-12-5-2-6-13-25)24-20-18-22(19-21-24)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-31H;1-30H;1-22H;1-21H;1-16H;1-6,8-9H;/q;;;;;-1;
InChIKeyHOZXFQYJSAVYFT-UHFFFAOYSA-N
MW2745.42 g/mol
LogP47.77
Rot. Bonds23

About 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine

3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine (PubChem CID 157257575) has the molecular formula C184H128IrN13S- and a molecular weight of 2745.42 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine
PubChem CID157257575
Molecular FormulaC184H128IrN13S-
Molecular Weight2745.42 g/mol
Exact Mass2743.98
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2nnc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C43H31N.C42H30N2.C32H22N4.C32H21N3S.C24H16N2.C11H8N.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-11-23(12-4-1)31-33-34-32(36(31)25-13-5-2-6-14-25)24-19-21-26(22-20-24)35-29-17-9-7-15-27(29)28-16-8-10-18-30(28)35;1-3-10-23(11-4-1)31-33-34-32(35(31)25-12-5-2-6-13-25)24-20-18-22(19-21-24)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-31H;1-30H;1-22H;1-21H;1-16H;1-6,8-9H;/q;;;;;-1;
InChIKeyHOZXFQYJSAVYFT-UHFFFAOYSA-N
XLogP47.77
TPSA116.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002745.42
LogP ≤ 547.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine with MolForge

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Related Compounds

2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
14-[6-Ethenyl-9-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-7-prop-1-enyl-20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl]-3-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123765260
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
CID 159507877
CID 159591228
CID 159591228
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
CID 160239179
1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)
CID 161312331
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);methane;tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
CID 162068448
[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;bis([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane);1-(2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;tris(iridium)
CID 162216081
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
CID 162256071
2-[3-[3-(4,5-Diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
CID 58479995
2-[3-[3-[5-(4-Methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
CID 58480049
14-(4-Dibenzothiophen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 71230022

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine (CID 157257575) is 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2nnc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine?
The InChIKey is HOZXFQYJSAVYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N.C42H30N2.C32H22N4.C32H21N3S.C24H16N2.C11H8N.Ir/c1-4-14-32(15-5-1)33-24-28-37(29-25-33)44(36-18-8-3-9-19-36)38-30-26-35(27-31-38)43(34-16-6-2-7-17-34)41-22-12-10-20-39(41)40-21-11-13-23-42(40)43;1-4-12-31(13-5-1)32-20-25-37(26-21-32)43(35-14-6-2-7-15-35)38-27-22-33(23-28-38)34-24-29-42-40(30-34)39-18-10-11-19-41(39)44(42)36-16-8-3-9-17-36;1-3-11-23(12-4-1)31-33-34-32(36(31)25-13-5-2-6-14-25)24-19-21-26(22-20-24)35-29-17-9-7-15-27(29)28-16-8-10-18-30(28)35;1-3-10-23(11-4-1)31-33-34-32(35(31)25-12-5-2-6-13-25)24-20-18-22(19-21-24)26-15-9-16-28-27-14-7-8-17-29(27)36-30(26)28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-31H;1-30H;1-22H;1-21H;1-16H;1-6,8-9H;/q;;;;;-1;.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine?
3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine has a molecular weight of 2745.42 g/mol, XLogP of 47.77, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-4-ylphenyl)-4,5-diphenyl-1,2,4-triazole;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole;iridium;2-phenylpyridine is sourced from PubChem (CID 157257575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).