2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

C28H23NO — CID 162503576

IUPAC2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])C([2H])(c2ccccc2)C4([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/C28H23NO/c1-17-11-26(29-16-18(17)2)24-10-6-9-23-25-14-21-12-20(19-7-4-3-5-8-19)13-22(21)15-27(25)30-28(23)24/h3-11,14-16,20H,12-13H2,1-2H3/i1D3,2D3,12D2,13D2,20D
InChIKeyBNTJQFOQTBIHEW-OMNBAEFTSA-N
MW400.57 g/mol
LogP7.15
Rot. Bonds4

About 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 162503576) has the molecular formula C28H23NO and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
PubChem CID162503576
Molecular FormulaC28H23NO
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])C([2H])(c2ccccc2)C4([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/C28H23NO/c1-17-11-26(29-16-18(17)2)24-10-6-9-23-25-14-21-12-20(19-7-4-3-5-8-19)13-22(21)15-27(25)30-28(23)24/h3-11,14-16,20H,12-13H2,1-2H3/i1D3,2D3,12D2,13D2,20D
InChIKeyBNTJQFOQTBIHEW-OMNBAEFTSA-N
XLogP7.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503562
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-[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
18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 176823146
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
4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
CID 176583641
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
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
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
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile
CID 172542695

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (CID 162503576) is 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])C([2H])(c2ccccc2)C4([2H])[2H])cc1C([2H])([2H])[2H].
What is the InChIKey of 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is BNTJQFOQTBIHEW-OMNBAEFTSA-N. The full InChI is InChI=1S/C28H23NO/c1-17-11-26(29-16-18(17)2)24-10-6-9-23-25-14-21-12-20(19-7-4-3-5-8-19)13-22(21)15-27(25)30-28(23)24/h3-11,14-16,20H,12-13H2,1-2H3/i1D3,2D3,12D2,13D2,20D.
What are the key properties of 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 400.57 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 162503576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).