2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C32H28F3NOS — CID 168721180

IUPAC2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCC(C)(C)c1c2ccccc2cc2c1sc1c(-c3cc4ccc(CC(C)(C)C(F)(F)F)cc4o3)ccnc12
InChIInChI=1S/C32H28F3NOS/c1-30(2,3)26-21-9-7-6-8-19(21)15-23-27-29(38-28(23)26)22(12-13-36-27)25-16-20-11-10-18(14-24(20)37-25)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3
InChIKeyGVVRBIUNZUPGCD-UHFFFAOYSA-N
MW531.64 g/mol
LogP10.44
Rot. Bonds3

About 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 168721180) has the molecular formula C32H28F3NOS and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID168721180
Molecular FormulaC32H28F3NOS
Molecular Weight531.64 g/mol
Exact Mass531.18
IUPAC Name2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCC(C)(C)c1c2ccccc2cc2c1sc1c(-c3cc4ccc(CC(C)(C)C(F)(F)F)cc4o3)ccnc12
InChIInChI=1S/C32H28F3NOS/c1-30(2,3)26-21-9-7-6-8-19(21)15-23-27-29(38-28(23)26)22(12-13-36-27)25-16-20-11-10-18(14-24(20)37-25)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3
InChIKeyGVVRBIUNZUPGCD-UHFFFAOYSA-N
XLogP10.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Related Compounds

2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500373
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[6-(4-Cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037819
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038198

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 168721180) is 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is CC(C)(C)c1c2ccccc2cc2c1sc1c(-c3cc4ccc(CC(C)(C)C(F)(F)F)cc4o3)ccnc12.
What is the InChIKey of 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is GVVRBIUNZUPGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NOS/c1-30(2,3)26-21-9-7-6-8-19(21)15-23-27-29(38-28(23)26)22(12-13-36-27)25-16-20-11-10-18(14-24(20)37-25)17-31(4,5)32(33,34)35/h6-16H,17H2,1-5H3.
What are the key properties of 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 531.64 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 168721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).