2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine

C35H28FNOS — CID 170689463

IUPAC2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12
InChIInChI=1S/C35H28FNOS/c1-20-25-15-16-37-31(34(25)39-33(20)22-11-9-21(10-12-22)19-35(2,3)4)28-17-23-7-5-6-8-26(23)30-27-14-13-24(36)18-29(27)38-32(28)30/h5-18H,19H2,1-4H3
InChIKeyMNJOXDVGLPQZBQ-UHFFFAOYSA-N
MW529.68 g/mol
LogP10.72
Rot. Bonds3

About 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine

2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine (PubChem CID 170689463) has the molecular formula C35H28FNOS and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine
PubChem CID170689463
Molecular FormulaC35H28FNOS
Molecular Weight529.68 g/mol
Exact Mass529.19
IUPAC Name2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12
InChIInChI=1S/C35H28FNOS/c1-20-25-15-16-37-31(34(25)39-33(20)22-11-9-21(10-12-22)19-35(2,3)4)28-17-23-7-5-6-8-26(23)30-27-14-13-24(36)18-29(27)38-32(28)30/h5-18H,19H2,1-4H3
InChIKeyMNJOXDVGLPQZBQ-UHFFFAOYSA-N
XLogP10.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174
5-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123980678
4-(4-Fluorophenyl)-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 140827640
4-(4-Fluorophenyl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 140827693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine (CID 170689463) is 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine is Cc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine?
The InChIKey is MNJOXDVGLPQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FNOS/c1-20-25-15-16-37-31(34(25)39-33(20)22-11-9-21(10-12-22)19-35(2,3)4)28-17-23-7-5-6-8-26(23)30-27-14-13-24(36)18-29(27)38-32(28)30/h5-18H,19H2,1-4H3.
What are the key properties of 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine?
2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine has a molecular weight of 529.68 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)phenyl]-7-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-3-methylthieno[2,3-c]pyridine is sourced from PubChem (CID 170689463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).