2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole

C54H50N2OS — CID 158249748

IUPAC2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1
InChIInChI=1S/C54H50N2OS/c1-33-25-34(2)50(35(3)26-33)36-27-37(51-56-47-17-10-11-18-48(47)58-51)29-42(28-36)57-41-16-14-15-40(30-41)54(49-19-12-13-24-55-49)45-31-38(52(4,5)6)20-22-43(45)44-23-21-39(32-46(44)54)53(7,8)9/h10-32H,1-9H3
InChIKeyHMHCTXQZPOVAIX-UHFFFAOYSA-N
MW775.07 g/mol
LogP14.70
Rot. Bonds6

About 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole

2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 158249748) has the molecular formula C54H50N2OS and a molecular weight of 775.07 g/mol. Its IUPAC name is 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
PubChem CID158249748
Molecular FormulaC54H50N2OS
Molecular Weight775.07 g/mol
Exact Mass774.36
IUPAC Name2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1
InChIInChI=1S/C54H50N2OS/c1-33-25-34(2)50(35(3)26-33)36-27-37(51-56-47-17-10-11-18-48(47)58-51)29-42(28-36)57-41-16-14-15-40(30-41)54(49-19-12-13-24-55-49)45-31-38(52(4,5)6)20-22-43(45)44-23-21-39(32-46(44)54)53(7,8)9/h10-32H,1-9H3
InChIKeyHMHCTXQZPOVAIX-UHFFFAOYSA-N
XLogP14.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.07
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((3-(2-Phenylbicyclo[2.2.1]heptan-2-yl)-4-(pyridin-2-ylmethoxy)phenoxy)methyl)benzo[d]thiazole
CID 44447718
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
2-(9-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618048
6-[3-[[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
CID 118182720
6-[3-(1,1a,6,6a-Tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
CID 123464719
6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
CID 129222566
6-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole
CID 144863798
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
2-[6-[4-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
CID 146335404
2-[4-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
CID 146335535
(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile
CID 153309693
4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
CID 153309694

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole (CID 158249748) is 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole is Cc1cc(C)c(-c2cc(Oc3cccc(C4(c5ccccn5)c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c3)cc(-c3nc4ccccc4s3)c2)c(C)c1.
What is the InChIKey of 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is HMHCTXQZPOVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2OS/c1-33-25-34(2)50(35(3)26-33)36-27-37(51-56-47-17-10-11-18-48(47)58-51)29-42(28-36)57-41-16-14-15-40(30-41)54(49-19-12-13-24-55-49)45-31-38(52(4,5)6)20-22-43(45)44-23-21-39(32-46(44)54)53(7,8)9/h10-32H,1-9H3.
What are the key properties of 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole?
2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 775.07 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 158249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).