2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole

C47H30N2OS2 — CID 164804032

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C47H30N2OS2/c1-47(2)37-24-29(18-19-33(37)35-26-42-36(25-38(35)47)34-12-3-6-15-41(34)50-42)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-43(39)51-45)23-32(22-30)46-49-40-14-5-8-17-44(40)52-46/h3-26H,1-2H3
InChIKeyKWACRSRDGYRLHQ-UHFFFAOYSA-N
MW702.90 g/mol
LogP13.78
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 164804032) has the molecular formula C47H30N2OS2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID164804032
Molecular FormulaC47H30N2OS2
Molecular Weight702.90 g/mol
Exact Mass702.18
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C47H30N2OS2/c1-47(2)37-24-29(18-19-33(37)35-26-42-36(25-38(35)47)34-12-3-6-15-41(34)50-42)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-43(39)51-45)23-32(22-30)46-49-40-14-5-8-17-44(40)52-46/h3-26H,1-2H3
InChIKeyKWACRSRDGYRLHQ-UHFFFAOYSA-N
XLogP13.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
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-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218012
2-dibenzothiophen-4-yl-4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602523
7,7-dimethyl-9-[3-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzofuran
CID 130189425
4,5,6,7-tetradeuterio-2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 164803737
2-[3-(1,3-benzothiazol-2-yl)-5-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740380
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 144583239
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 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) is 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole is CC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2cc3oc4ccccc4c3cc21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is KWACRSRDGYRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS2/c1-47(2)37-24-29(18-19-33(37)35-26-42-36(25-38(35)47)34-12-3-6-15-41(34)50-42)27-10-9-11-28(20-27)30-21-31(45-48-39-13-4-7-16-43(39)51-45)23-32(22-30)46-49-40-14-5-8-17-44(40)52-46/h3-26H,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 702.90 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164804032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).