2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole

C56H42N4S2 — CID 129148175

IUPAC2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2N(c2cc(-c3cc(-c4nc5ccccc5s4)cc(N4c5ccccc5C(C)(C)c5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c2ccccc21
InChIInChI=1S/C56H42N4S2/c1-55(2)41-17-5-11-23-47(41)59(48-24-12-6-18-42(48)55)39-31-35(29-37(33-39)53-57-45-21-9-15-27-51(45)61-53)36-30-38(54-58-46-22-10-16-28-52(46)62-54)34-40(32-36)60-49-25-13-7-19-43(49)56(3,4)44-20-8-14-26-50(44)60/h5-34H,1-4H3
InChIKeyVFXMZBDIJXBXET-UHFFFAOYSA-N
MW835.11 g/mol
LogP16.13
Rot. Bonds5

About 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole

2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole (PubChem CID 129148175) has the molecular formula C56H42N4S2 and a molecular weight of 835.11 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole
PubChem CID129148175
Molecular FormulaC56H42N4S2
Molecular Weight835.11 g/mol
Exact Mass834.29
IUPAC Name2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2N(c2cc(-c3cc(-c4nc5ccccc5s4)cc(N4c5ccccc5C(C)(C)c5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c2ccccc21
InChIInChI=1S/C56H42N4S2/c1-55(2)41-17-5-11-23-47(41)59(48-24-12-6-18-42(48)55)39-31-35(29-37(33-39)53-57-45-21-9-15-27-51(45)61-53)36-30-38(54-58-46-22-10-16-28-52(46)62-54)34-40(32-36)60-49-25-13-7-19-43(49)56(3,4)44-20-8-14-26-50(44)60/h5-34H,1-4H3
InChIKeyVFXMZBDIJXBXET-UHFFFAOYSA-N
XLogP16.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(9,9-dimethylacridin-10-yl)-5-[3-(9,9-dimethylacridin-10-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
CID 129148134
2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 118532503
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148131
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470
2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole
CID 164705954
2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole;10-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-9,9-dimethylacridine;2-[3-(9,9-dimethylacridin-10-yl)-5-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 160956737
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,6-diphenylimidazo[4,5-f][1,3]benzothiazole
CID 126731320
10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine
CID 59399549

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole (CID 129148175) is 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole is CC1(C)c2ccccc2N(c2cc(-c3cc(-c4nc5ccccc5s4)cc(N4c5ccccc5C(C)(C)c5ccccc54)c3)cc(-c3nc4ccccc4s3)c2)c2ccccc21.
What is the InChIKey of 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole?
The InChIKey is VFXMZBDIJXBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4S2/c1-55(2)41-17-5-11-23-47(41)59(48-24-12-6-18-42(48)55)39-31-35(29-37(33-39)53-57-45-21-9-15-27-51(45)61-53)36-30-38(54-58-46-22-10-16-28-52(46)62-54)34-40(32-36)60-49-25-13-7-19-43(49)56(3,4)44-20-8-14-26-50(44)60/h5-34H,1-4H3.
What are the key properties of 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole?
2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole has a molecular weight of 835.11 g/mol, XLogP of 16.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 129148175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).