3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene

C229H174IrN13O7S — CID 157343758

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
SMILESC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1.O=C1c2ccccc2Cc2cc3c(=O)c4ccccc4[nH]c3cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CC)CC)cc2)=C1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H40N2.C42H28.C21H21N3O.C21H13NO2.C20H18N2O2S.C20H18N2O2.C20H12.3C11H8N.Ir/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-24(6-2)19-10-7-17(8-11-19)9-12-20-14-18(13-16(3)25-20)21(15-22)23-4;23-20-14-6-2-1-5-12(14)9-13-10-17-19(11-16(13)20)22-18-8-4-3-7-15(18)21(17)24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-40H;1-28H;7-14H,5-6H2,1-3H3;1-8,10-11H,9H2,(H,22,24);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3;1-12H;3*1-6,8-9H;/q;;;;;;;3*-1;+3/b;;12-9+,21-18+;;;;;;;;
InChIKeyZFJMHLSUTBWHSG-GMGCKTFBSA-N
MW3444.28 g/mol
LogP57.91
Rot. Bonds30

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene (PubChem CID 157343758) has the molecular formula C229H174IrN13O7S and a molecular weight of 3444.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
PubChem CID157343758
Molecular FormulaC229H174IrN13O7S
Molecular Weight3444.28 g/mol
Exact Mass3442.30
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
SMILESC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1.O=C1c2ccccc2Cc2cc3c(=O)c4ccccc4[nH]c3cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CC)CC)cc2)=C1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H40N2.C42H28.C21H21N3O.C21H13NO2.C20H18N2O2S.C20H18N2O2.C20H12.3C11H8N.Ir/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-24(6-2)19-10-7-17(8-11-19)9-12-20-14-18(13-16(3)25-20)21(15-22)23-4;23-20-14-6-2-1-5-12(14)9-13-10-17-19(11-16(13)20)22-18-8-4-3-7-15(18)21(17)24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-40H;1-28H;7-14H,5-6H2,1-3H3;1-8,10-11H,9H2,(H,22,24);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3;1-12H;3*1-6,8-9H;/q;;;;;;;3*-1;+3/b;;12-9+,21-18+;;;;;;;;
InChIKeyZFJMHLSUTBWHSG-GMGCKTFBSA-N
XLogP57.91
TPSA228.38 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003444.28
LogP ≤ 557.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene (CID 157343758) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene is C(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1.O=C1c2ccccc2Cc2cc3c(=O)c4ccccc4[nH]c3cc21.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CC)CC)cc2)=C1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene?
The InChIKey is ZFJMHLSUTBWHSG-GMGCKTFBSA-N. The full InChI is InChI=1S/C52H40N2.C42H28.C21H21N3O.C21H13NO2.C20H18N2O2S.C20H18N2O2.C20H12.3C11H8N.Ir/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-24(6-2)19-10-7-17(8-11-19)9-12-20-14-18(13-16(3)25-20)21(15-22)23-4;23-20-14-6-2-1-5-12(14)9-13-10-17-19(11-16(13)20)22-18-8-4-3-7-15(18)21(17)24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-40H;1-28H;7-14H,5-6H2,1-3H3;1-8,10-11H,9H2,(H,22,24);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3;1-12H;3*1-6,8-9H;/q;;;;;;;3*-1;+3/b;;12-9+,21-18+;;;;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene has a molecular weight of 3444.28 g/mol, XLogP of 57.91, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)benzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydronaphtho[3,2-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene is sourced from PubChem (CID 157343758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).