methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

C127H128N12O13S2 — CID 160743580

IUPACmethane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESC.C.C.C.C.C.C.C.C.C.Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.Cc1ccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)cc1.Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1
InChIInChI=1S/C39H30N2O6.C24H16N2O5.C22H18N4.C16H12N2O2.C16H12N2S2.10CH4/c1-23-6-5-7-26(20-23)41-37(44)32-19-17-30(22-34(32)38(41)45)47-28-14-10-25(11-15-28)39(2,3)24-8-12-27(13-9-24)46-29-16-18-31-33(21-29)36(43)40(4)35(31)42;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-13-3-5-15(6-4-13)22-25-19-10-8-17(12-21(19)26-22)16-7-9-18-20(11-16)24-14(2)23-18;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;;;;;;;;;;/h5-22H,1-4H3;3-12H,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26);2*3-8H,1-2H3;10*1H4
InChIKeyRVXCDJCOVULRRI-UHFFFAOYSA-N
MW2094.63 g/mol
LogP31.66
Rot. Bonds14

About methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (PubChem CID 160743580) has the molecular formula C127H128N12O13S2 and a molecular weight of 2094.63 g/mol. Its IUPAC name is methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.

Molecular Properties

Compound Namemethane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
PubChem CID160743580
Molecular FormulaC127H128N12O13S2
Molecular Weight2094.63 g/mol
Exact Mass2092.92
IUPAC Namemethane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESC.C.C.C.C.C.C.C.C.C.Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.Cc1ccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)cc1.Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1
InChIInChI=1S/C39H30N2O6.C24H16N2O5.C22H18N4.C16H12N2O2.C16H12N2S2.10CH4/c1-23-6-5-7-26(20-23)41-37(44)32-19-17-30(22-34(32)38(41)45)47-28-14-10-25(11-15-28)39(2,3)24-8-12-27(13-9-24)46-29-16-18-31-33(21-29)36(43)40(4)35(31)42;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-13-3-5-15(6-4-13)22-25-19-10-8-17(12-21(19)26-22)16-7-9-18-20(11-16)24-14(2)23-18;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;;;;;;;;;;/h5-22H,1-4H3;3-12H,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26);2*3-8H,1-2H3;10*1H4
InChIKeyRVXCDJCOVULRRI-UHFFFAOYSA-N
XLogP31.66
TPSA315.79 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002094.63
LogP ≤ 531.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The IUPAC name of methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (CID 160743580) is methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.
What is the SMILES notation for methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The canonical SMILES for methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is C.C.C.C.C.C.C.C.C.C.Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.Cc1ccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)cc1.Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1.
What is the InChIKey of methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The InChIKey is RVXCDJCOVULRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O6.C24H16N2O5.C22H18N4.C16H12N2O2.C16H12N2S2.10CH4/c1-23-6-5-7-26(20-23)41-37(44)32-19-17-30(22-34(32)38(41)45)47-28-14-10-25(11-15-28)39(2,3)24-8-12-27(13-9-24)46-29-16-18-31-33(21-29)36(43)40(4)35(31)42;1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-13-3-5-15(6-4-13)22-25-19-10-8-17(12-21(19)26-22)16-7-9-18-20(11-16)24-14(2)23-18;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;;;;;;;;;;/h5-22H,1-4H3;3-12H,1-2H3;3-12H,1-2H3,(H,23,24)(H,25,26);2*3-8H,1-2H3;10*1H4.
What are the key properties of methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole has a molecular weight of 2094.63 g/mol, XLogP of 31.66, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[4,5-f][1,3]benzoxazole;6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is sourced from PubChem (CID 160743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).