9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline

C23H18N2O — CID 166565447

IUPAC9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2cc4ccccc4nc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C23H18N2O/c1-13-8-9-17(19-10-14(2)15(3)12-24-19)23-21(13)22-20(26-23)11-16-6-4-5-7-18(16)25-22/h4-12H,1-3H3/i1D3,2D3,3D3
InChIKeyGIKXGWRUTNNVOL-GQALSZNTSA-N
MW347.46 g/mol
LogP6.12
Rot. Bonds4

About 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline

9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline (PubChem CID 166565447) has the molecular formula C23H18N2O and a molecular weight of 347.46 g/mol. Its IUPAC name is 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline.

Molecular Properties

Compound Name9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline
PubChem CID166565447
Molecular FormulaC23H18N2O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2cc4ccccc4nc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C23H18N2O/c1-13-8-9-17(19-10-14(2)15(3)12-24-19)23-21(13)22-20(26-23)11-16-6-4-5-7-18(16)25-22/h4-12H,1-3H3/i1D3,2D3,3D3
InChIKeyGIKXGWRUTNNVOL-GQALSZNTSA-N
XLogP6.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline with MolForge

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Related Compounds

2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176823176
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481
2-(1-fluorodibenzofuran-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine
CID 162708001
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823647
4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine
CID 176873980
2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine
CID 162709912

Frequently Asked Questions

What is the IUPAC name of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline?
The IUPAC name of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline (CID 166565447) is 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline.
What is the SMILES notation for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline?
The canonical SMILES for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline is [2H]C([2H])([2H])c1cnc(-c2ccc(C([2H])([2H])[2H])c3c2oc2cc4ccccc4nc23)cc1C([2H])([2H])[2H].
What is the InChIKey of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline?
The InChIKey is GIKXGWRUTNNVOL-GQALSZNTSA-N. The full InChI is InChI=1S/C23H18N2O/c1-13-8-9-17(19-10-14(2)15(3)12-24-19)23-21(13)22-20(26-23)11-16-6-4-5-7-18(16)25-22/h4-12H,1-3H3/i1D3,2D3,3D3.
What are the key properties of 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline?
9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline has a molecular weight of 347.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-(trideuteriomethyl)-[1]benzofuro[3,2-b]quinoline is sourced from PubChem (CID 166565447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).