2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole

C45H32N2S2 — CID 167132211

IUPAC2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6s5)cc(C5Nc6ccccc6S5)c4)c4ccccc4c3)cc21
InChIInChI=1S/C45H32N2S2/c1-45(2)37-14-6-5-13-34(37)35-20-19-27(26-38(35)45)29-21-28-11-3-4-12-33(28)36(25-29)30-22-31(43-46-39-15-7-9-17-41(39)48-43)24-32(23-30)44-47-40-16-8-10-18-42(40)49-44/h3-26,43,46H,1-2H3
InChIKeyRSGZGIDYSQXBOJ-UHFFFAOYSA-N
MW664.90 g/mol
LogP12.97
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole

2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 167132211) has the molecular formula C45H32N2S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
PubChem CID167132211
Molecular FormulaC45H32N2S2
Molecular Weight664.90 g/mol
Exact Mass664.20
IUPAC Name2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6s5)cc(C5Nc6ccccc6S5)c4)c4ccccc4c3)cc21
InChIInChI=1S/C45H32N2S2/c1-45(2)37-14-6-5-13-34(37)35-20-19-27(26-38(35)45)29-21-28-11-3-4-12-33(28)36(25-29)30-22-31(43-46-39-15-7-9-17-41(39)48-43)24-32(23-30)44-47-40-16-8-10-18-42(40)49-44/h3-26,43,46H,1-2H3
InChIKeyRSGZGIDYSQXBOJ-UHFFFAOYSA-N
XLogP12.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
CID 167132212
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
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-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740346
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164804032
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
2-[4-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzothiazole
CID 58411783
10,10,12,12-tetramethyl-8-[4-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]indeno[2,1-b]fluorene
CID 140710765
2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole
CID 158857669
2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
CID 58411739
2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
CID 164783916

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole (CID 167132211) is 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6s5)cc(C5Nc6ccccc6S5)c4)c4ccccc4c3)cc21.
What is the InChIKey of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is RSGZGIDYSQXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2S2/c1-45(2)37-14-6-5-13-34(37)35-20-19-27(26-38(35)45)29-21-28-11-3-4-12-33(28)36(25-29)30-22-31(43-46-39-15-7-9-17-41(39)48-43)24-32(23-30)44-47-40-16-8-10-18-42(40)49-44/h3-26,43,46H,1-2H3.
What are the key properties of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?
2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 664.90 g/mol, XLogP of 12.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 167132211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).