4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile

C29H22N2O2 — CID 167209349

IUPAC4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILESCC1(C)CCOc2cc(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)cccc34)ccc21
InChIInChI=1S/C29H22N2O2/c1-29(2)13-15-32-25-16-18(10-12-23(25)29)26-19(17-30)9-11-21-20-6-5-7-22(27(20)33-28(21)26)24-8-3-4-14-31-24/h3-12,14,16H,13,15H2,1-2H3
InChIKeyVAPLHBADFAYYLZ-UHFFFAOYSA-N
MW430.51 g/mol
LogP7.25
Rot. Bonds2

About 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile

4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile (PubChem CID 167209349) has the molecular formula C29H22N2O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
PubChem CID167209349
Molecular FormulaC29H22N2O2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILESCC1(C)CCOc2cc(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)cccc34)ccc21
InChIInChI=1S/C29H22N2O2/c1-29(2)13-15-32-25-16-18(10-12-23(25)29)26-19(17-30)9-11-21-20-6-5-7-22(27(20)33-28(21)26)24-8-3-4-14-31-24/h3-12,14,16H,13,15H2,1-2H3
InChIKeyVAPLHBADFAYYLZ-UHFFFAOYSA-N
XLogP7.25
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile (CID 167209349) is 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile is CC1(C)CCOc2cc(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)cccc34)ccc21.
What is the InChIKey of 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The InChIKey is VAPLHBADFAYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O2/c1-29(2)13-15-32-25-16-18(10-12-23(25)29)26-19(17-30)9-11-21-20-6-5-7-22(27(20)33-28(21)26)24-8-3-4-14-31-24/h3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2,3-dihydrochromen-7-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 167209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).