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

C222H171IrN14O7S — CID 157424261

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
SMILESC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CCN(CC)c1ccc2c(c1)OC1=CC(=O)c3ccccc3C1N2.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[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/C46H36N2.C42H28.C21H21N3O.C20H18N2O2S.C20H12N2O2.C20H20N2O2.C20H12.3C11H8N.Ir/c1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;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;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;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;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;/h1-36H;1-28H;7-14H,5-6H2,1-3H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);5-12,20-21H,3-4H2,1-2H3;1-12H;3*1-6,8-9H;/q;;;;;;;3*-1;+3/b;;12-9+,21-18+;;;;;;;;
InChIKeyOHNWDMIYFADJAL-GMGCKTFBSA-N
MW3371.18 g/mol
LogP55.97
Rot. Bonds29

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene (PubChem CID 157424261) has the molecular formula C222H171IrN14O7S and a molecular weight of 3371.18 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
PubChem CID157424261
Molecular FormulaC222H171IrN14O7S
Molecular Weight3371.18 g/mol
Exact Mass3369.28
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene
SMILESC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CCN(CC)c1ccc2c(c1)OC1=CC(=O)c3ccccc3C1N2.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[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/C46H36N2.C42H28.C21H21N3O.C20H18N2O2S.C20H12N2O2.C20H20N2O2.C20H12.3C11H8N.Ir/c1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;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;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;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;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;/h1-36H;1-28H;7-14H,5-6H2,1-3H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);5-12,20-21H,3-4H2,1-2H3;1-12H;3*1-6,8-9H;/q;;;;;;;3*-1;+3/b;;12-9+,21-18+;;;;;;;;
InChIKeyOHNWDMIYFADJAL-GMGCKTFBSA-N
XLogP55.97
TPSA239.40 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003371.18
LogP ≤ 555.97
H-Bond Donors ≤ 53
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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene (CID 157424261) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;9-(diethylamino)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene is C(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.CCN(CC)c1ccc2c(c1)OC1=CC(=O)c3ccccc3C1N2.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene?
The InChIKey is OHNWDMIYFADJAL-GMGCKTFBSA-N. The full InChI is InChI=1S/C46H36N2.C42H28.C21H21N3O.C20H18N2O2S.C20H12N2O2.C20H20N2O2.C20H12.3C11H8N.Ir/c1-5-13-41(14-6-1)47(42-15-7-2-8-16-42)45-33-29-39(30-34-45)27-25-37-21-23-38(24-22-37)26-28-40-31-35-46(36-32-40)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44;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;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;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;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;/h1-36H;1-28H;7-14H,5-6H2,1-3H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);5-12,20-21H,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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene has a molecular weight of 3371.18 g/mol, XLogP of 55.97, 29 rotatable bonds, 3 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)-12,12a-dihydrobenzo[a]phenoxazin-5-one;(2E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;iridium(3+);perylene;tris(2-phenylpyridine);5,6,11,12-tetraphenyltetracene is sourced from PubChem (CID 157424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).