2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole

C45H30N2S2 — CID 164803725

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H30N2S2/c1-45(2)37-26-30(19-20-35(37)36-21-18-27-10-3-4-13-34(27)42(36)45)28-11-9-12-29(22-28)31-23-32(43-46-38-14-5-7-16-40(38)48-43)25-33(24-31)44-47-39-15-6-8-17-41(39)49-44/h3-26H,1-2H3
InChIKeyNEPMCXZSYCUXCG-UHFFFAOYSA-N
MW662.88 g/mol
LogP13.03
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 164803725) has the molecular formula C45H30N2S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID164803725
Molecular FormulaC45H30N2S2
Molecular Weight662.88 g/mol
Exact Mass662.19
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H30N2S2/c1-45(2)37-26-30(19-20-35(37)36-21-18-27-10-3-4-13-34(27)42(36)45)28-11-9-12-29(22-28)31-23-32(43-46-38-14-5-7-16-40(38)48-43)25-33(24-31)44-47-39-15-6-8-17-41(39)49-44/h3-26H,1-2H3
InChIKeyNEPMCXZSYCUXCG-UHFFFAOYSA-N
XLogP13.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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
11,11-dimethyl-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
2-[7-[7-[10-(1,3-benzothiazol-2-yl)benzo[c]carbazol-7-yl]-9,9-dimethylfluoren-2-yl]benzo[c]carbazol-10-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]-9,9-dimethylfluoren-2-yl]carbazol-3-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)-6-phenylcarbazol-9-yl]-9,9-dimethylfluoren-2-yl]-6-phenylcarbazol-3-yl]-1,3-benzothiazole
CID 158903280
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537
11,11-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]benzo[a]fluorene
CID 163596374
11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 163947957

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole (CID 164803725) is 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole is CC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is NEPMCXZSYCUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S2/c1-45(2)37-26-30(19-20-35(37)36-21-18-27-10-3-4-13-34(27)42(36)45)28-11-9-12-29(22-28)31-23-32(43-46-38-14-5-7-16-40(38)48-43)25-33(24-31)44-47-39-15-6-8-17-41(39)49-44/h3-26H,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 662.88 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164803725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).