7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine

C33H26FNOS — CID 170689476

IUPAC7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(CC(C)(C)C)ccc2c1sc1c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12
InChIInChI=1S/C33H26FNOS/c1-18-20(17-33(2,3)4)9-11-23-24-13-14-35-29(32(24)37-31(18)23)26-15-19-7-5-6-8-22(19)28-25-12-10-21(34)16-27(25)36-30(26)28/h5-16H,17H2,1-4H3
InChIKeyLQRJYMKQVRPJQF-UHFFFAOYSA-N
MW503.64 g/mol
LogP10.21
Rot. Bonds2

About 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine

7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 170689476) has the molecular formula C33H26FNOS and a molecular weight of 503.64 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine
PubChem CID170689476
Molecular FormulaC33H26FNOS
Molecular Weight503.64 g/mol
Exact Mass503.17
IUPAC Name7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(CC(C)(C)C)ccc2c1sc1c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12
InChIInChI=1S/C33H26FNOS/c1-18-20(17-33(2,3)4)9-11-23-24-13-14-35-29(32(24)37-31(18)23)26-15-19-7-5-6-8-22(19)28-25-12-10-21(34)16-27(25)36-30(26)28/h5-16H,17H2,1-4H3
InChIKeyLQRJYMKQVRPJQF-UHFFFAOYSA-N
XLogP10.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

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-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
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
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
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
4-(4-Fluorophenyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 140827907

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine (CID 170689476) is 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine is Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3cc4ccccc4c4c3oc3cc(F)ccc34)nccc12.
What is the InChIKey of 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is LQRJYMKQVRPJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FNOS/c1-18-20(17-33(2,3)4)9-11-23-24-13-14-35-29(32(24)37-31(18)23)26-15-19-7-5-6-8-22(19)28-25-12-10-21(34)16-27(25)36-30(26)28/h5-16H,17H2,1-4H3.
What are the key properties of 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine?
7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 503.64 g/mol, XLogP of 10.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 170689476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).