2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine

C32H25NO — CID 162709912

IUPAC2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2ccc(C([2H])(C)c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1
InChIInChI=1S/C32H25NO/c1-21-19-29(33-20-28(21)24-13-7-4-8-14-24)26-18-17-25(22(2)23-11-5-3-6-12-23)31-27-15-9-10-16-30(27)34-32(26)31/h3-20,22H,1-2H3/i1D3,22D
InChIKeyMHLJBKJQXTYXCT-UBBYCIKFSA-N
MW443.58 g/mol
LogP8.78
Rot. Bonds5

About 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine

2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine (PubChem CID 162709912) has the molecular formula C32H25NO and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine
PubChem CID162709912
Molecular FormulaC32H25NO
Molecular Weight443.58 g/mol
Exact Mass443.22
IUPAC Name2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2ccc(C([2H])(C)c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1
InChIInChI=1S/C32H25NO/c1-21-19-29(33-20-28(21)24-13-7-4-8-14-24)26-18-17-25(22(2)23-11-5-3-6-12-23)31-27-15-9-10-16-30(27)34-32(26)31/h3-20,22H,1-2H3/i1D3,22D
InChIKeyMHLJBKJQXTYXCT-UBBYCIKFSA-N
XLogP8.78
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-fluorodibenzofuran-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine
CID 162708001
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109
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
4-(1,1-dideuterio-2-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine
CID 169291810
[4-(5-butan-2-yl-4-methyl-2-pyridinyl)dibenzofuran-1-yl]-trimethylsilane
CID 164797005
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
5-methyl-2-(1-methyldibenzofuran-4-yl)pyridine
CID 156686733
[4-(4-butan-2-yl-5-methyl-2-pyridinyl)dibenzofuran-1-yl]-trimethylsilane
CID 164796829
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
trimethyl-[4-(5-propan-2-yl-2-pyridinyl)dibenzofuran-1-yl]silane
CID 155608517

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine?
The IUPAC name of 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine (CID 162709912) is 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2ccc(C([2H])(C)c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.
What is the InChIKey of 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine?
The InChIKey is MHLJBKJQXTYXCT-UBBYCIKFSA-N. The full InChI is InChI=1S/C32H25NO/c1-21-19-29(33-20-28(21)24-13-7-4-8-14-24)26-18-17-25(22(2)23-11-5-3-6-12-23)31-27-15-9-10-16-30(27)34-32(26)31/h3-20,22H,1-2H3/i1D3,22D.
What are the key properties of 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine?
2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine has a molecular weight of 443.58 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162709912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).