6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile

C34H21FN2O2 — CID 170152363

IUPAC6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2oc2c(-c4ccc5c(c4)oc4c#cccc45)ccc(C#N)c23)cc1F
InChIInChI=1S/C34H21FN2O2/c1-34(2,3)26-18-37-28(16-27(26)35)24-8-6-9-25-31-20(17-36)12-13-21(33(31)39-32(24)25)19-11-14-23-22-7-4-5-10-29(22)38-30(23)15-19/h4,6-9,11-16,18H,1-3H3
InChIKeyAGFVKTNRPNFPBN-UHFFFAOYSA-N
MW508.55 g/mol
LogP9.12
Rot. Bonds2

About 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile

6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile (PubChem CID 170152363) has the molecular formula C34H21FN2O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile
PubChem CID170152363
Molecular FormulaC34H21FN2O2
Molecular Weight508.55 g/mol
Exact Mass508.16
IUPAC Name6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile
SMILESCC(C)(C)c1cnc(-c2cccc3c2oc2c(-c4ccc5c(c4)oc4c#cccc45)ccc(C#N)c23)cc1F
InChIInChI=1S/C34H21FN2O2/c1-34(2,3)26-18-37-28(16-27(26)35)24-8-6-9-25-31-20(17-36)12-13-21(33(31)39-32(24)25)19-11-14-23-22-7-4-5-10-29(22)38-30(23)15-19/h4,6-9,11-16,18H,1-3H3
InChIKeyAGFVKTNRPNFPBN-UHFFFAOYSA-N
XLogP9.12
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile with MolForge

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Related Compounds

6,6-Dimethyl-8-(2-morpholin-4-ylethoxy)-3-[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethynyl]naphtho[3,2-b][1]benzofuran-11-one
CID 168270649
5-(4,5,7,7-Tetramethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine-2-carbonitrile
CID 44126922
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
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

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile (CID 170152363) is 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile is CC(C)(C)c1cnc(-c2cccc3c2oc2c(-c4ccc5c(c4)oc4c#cccc45)ccc(C#N)c23)cc1F.
What is the InChIKey of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile?
The InChIKey is AGFVKTNRPNFPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21FN2O2/c1-34(2,3)26-18-37-28(16-27(26)35)24-8-6-9-25-31-20(17-36)12-13-21(33(31)39-32(24)25)19-11-14-23-22-7-4-5-10-29(22)38-30(23)15-19/h4,6-9,11-16,18H,1-3H3.
What are the key properties of 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile?
6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile has a molecular weight of 508.55 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-4-fluoro-2-pyridinyl)-4-(6,7-didehydrodibenzofuran-3-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 170152363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).