2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene

C167H133N7O3S5+2 — CID 157447589

IUPAC2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene
SMILESCc1[nH]c2ccccc2[n+]1-c1ccc(-c2ccccc2)cc1.Cc1[nH]c2ccccc2[n+]1-c1ccccc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc(-c2ccccc2)s1.Cc1ccc2c(c1)Oc1ccccc1N2c1ccccc1.Cc1ccc2c(c1)Sc1ccccc1N2c1ccccc1.Cc1ccc2oc3c(-c4ccccc4)cccc3c2c1.Cc1ccc2sc3c(-c4ccccc4)cccc3c2c1.Cc1nc2ccccc2s1
InChIInChI=1S/C20H16N2.C19H15NO.C19H15NS.2C19H14O.2C19H14S.C14H12N2.C11H10S.C8H7NS/c1-15-21-19-9-5-6-10-20(19)22(15)18-13-11-17(12-14-18)16-7-3-2-4-8-16;2*1-14-11-12-17-19(13-14)21-18-10-6-5-9-16(18)20(17)15-7-3-2-4-8-15;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;2*2-13H,1H3;4*2-12H,1H3;2-10H,1H3;2-8H,1H3;2-5H,1H3/p+2
InChIKeyDXOJLJYJMBIHTJ-UHFFFAOYSA-P
MW2446.28 g/mol
LogP48.18
Rot. Bonds10

About 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene

2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene (PubChem CID 157447589) has the molecular formula C167H133N7O3S5+2 and a molecular weight of 2446.28 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene
PubChem CID157447589
Molecular FormulaC167H133N7O3S5+2
Molecular Weight2446.28 g/mol
Exact Mass2443.91
IUPAC Name2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene
SMILESCc1[nH]c2ccccc2[n+]1-c1ccc(-c2ccccc2)cc1.Cc1[nH]c2ccccc2[n+]1-c1ccccc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc(-c2ccccc2)s1.Cc1ccc2c(c1)Oc1ccccc1N2c1ccccc1.Cc1ccc2c(c1)Sc1ccccc1N2c1ccccc1.Cc1ccc2oc3c(-c4ccccc4)cccc3c2c1.Cc1ccc2sc3c(-c4ccccc4)cccc3c2c1.Cc1nc2ccccc2s1
InChIInChI=1S/C20H16N2.C19H15NO.C19H15NS.2C19H14O.2C19H14S.C14H12N2.C11H10S.C8H7NS/c1-15-21-19-9-5-6-10-20(19)22(15)18-13-11-17(12-14-18)16-7-3-2-4-8-16;2*1-14-11-12-17-19(13-14)21-18-10-6-5-9-16(18)20(17)15-7-3-2-4-8-15;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;2*2-13H,1H3;4*2-12H,1H3;2-10H,1H3;2-8H,1H3;2-5H,1H3/p+2
InChIKeyDXOJLJYJMBIHTJ-UHFFFAOYSA-P
XLogP48.18
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002446.28
LogP ≤ 548.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene with MolForge

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Related Compounds

4,7-Di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425714
4,7-Bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425780
4,7-Bis(4-dibenzofuran-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425797
2-Dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425853
2-(4-Dibenzofuran-2-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425856
2-(4-Dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425858
29-[15-(3-Cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
CID 130381975
3-(3-Chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene
CID 134549922
2-Ethyl-1-[4-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)anthracen-9-yl]phenyl]-5-[17-[10-[4-[1-phenyl-6-[17-[10-(6-phenyl-2-pyridinyl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazol-2-yl]phenyl]anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-4-yl]benzimidazole
CID 135219116
9-[2-(2,3-Diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 137421578
1-[4-[10-Dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139519818
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-pyrazin-2-yl-1,3-benzothiazole
CID 141050937

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene?
The IUPAC name of 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene (CID 157447589) is 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene.
What is the SMILES notation for 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene?
The canonical SMILES for 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene is Cc1[nH]c2ccccc2[n+]1-c1ccc(-c2ccccc2)cc1.Cc1[nH]c2ccccc2[n+]1-c1ccccc1.Cc1ccc(-c2cccc3c2oc2ccccc23)cc1.Cc1ccc(-c2cccc3c2sc2ccccc23)cc1.Cc1ccc(-c2ccccc2)s1.Cc1ccc2c(c1)Oc1ccccc1N2c1ccccc1.Cc1ccc2c(c1)Sc1ccccc1N2c1ccccc1.Cc1ccc2oc3c(-c4ccccc4)cccc3c2c1.Cc1ccc2sc3c(-c4ccccc4)cccc3c2c1.Cc1nc2ccccc2s1.
What is the InChIKey of 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene?
The InChIKey is DXOJLJYJMBIHTJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H16N2.C19H15NO.C19H15NS.2C19H14O.2C19H14S.C14H12N2.C11H10S.C8H7NS/c1-15-21-19-9-5-6-10-20(19)22(15)18-13-11-17(12-14-18)16-7-3-2-4-8-16;2*1-14-11-12-17-19(13-14)21-18-10-6-5-9-16(18)20(17)15-7-3-2-4-8-15;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-13-9-11-14(12-10-13)15-6-4-7-17-16-5-2-3-8-18(16)20-19(15)17;1-13-10-11-18-17(12-13)16-9-5-8-15(19(16)20-18)14-6-3-2-4-7-14;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-14H,1H3;2*2-13H,1H3;4*2-12H,1H3;2-10H,1H3;2-8H,1H3;2-5H,1H3/p+2.
What are the key properties of 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene?
2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene has a molecular weight of 2446.28 g/mol, XLogP of 48.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole;2-methyl-3-phenyl-1H-benzimidazol-3-ium;2-methyl-6-phenyldibenzofuran;4-(4-methylphenyl)dibenzofuran;2-methyl-6-phenyldibenzothiophene;4-(4-methylphenyl)dibenzothiophene;3-methyl-10-phenylphenothiazine;3-methyl-10-phenylphenoxazine;2-methyl-3-(4-phenylphenyl)-1H-benzimidazol-3-ium;2-methyl-5-phenylthiophene is sourced from PubChem (CID 157447589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).