2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine

C27H25NO — CID 176623936

IUPAC2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine
SMILES[2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)c([2H])c(CC(C)(C)C)c1C([2H])([2H])[2H]
InChIInChI=1S/C27H25NO/c1-17-16-28-24(13-20(17)15-27(2,3)4)22-11-7-10-21-23-12-18-8-5-6-9-19(18)14-25(23)29-26(21)22/h5-14,16H,15H2,1-4H3/i1D3,13D,16D
InChIKeyASLAFXRUGQIETF-RARIHBQQSA-N
MW384.53 g/mol
LogP7.70
Rot. Bonds3

About 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine

2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine (PubChem CID 176623936) has the molecular formula C27H25NO and a molecular weight of 384.53 g/mol. Its IUPAC name is 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine
PubChem CID176623936
Molecular FormulaC27H25NO
Molecular Weight384.53 g/mol
Exact Mass384.22
IUPAC Name2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine
SMILES[2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)c([2H])c(CC(C)(C)C)c1C([2H])([2H])[2H]
InChIInChI=1S/C27H25NO/c1-17-16-28-24(13-20(17)15-27(2,3)4)22-11-7-10-21-23-12-18-8-5-6-9-19(18)14-25(23)29-26(21)22/h5-14,16H,15H2,1-4H3/i1D3,13D,16D
InChIKeyASLAFXRUGQIETF-RARIHBQQSA-N
XLogP7.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
CID 176623928
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-phenylpyridine
CID 176623926
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
4-(1,1-dideuterio-2,2-dimethylpropyl)-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 153428694
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 159485403

Frequently Asked Questions

What is the IUPAC name of 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine?
The IUPAC name of 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine (CID 176623936) is 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine?
The canonical SMILES for 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine is [2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)c([2H])c(CC(C)(C)C)c1C([2H])([2H])[2H].
What is the InChIKey of 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine?
The InChIKey is ASLAFXRUGQIETF-RARIHBQQSA-N. The full InChI is InChI=1S/C27H25NO/c1-17-16-28-24(13-20(17)15-27(2,3)4)22-11-7-10-21-23-12-18-8-5-6-9-19(18)14-25(23)29-26(21)22/h5-14,16H,15H2,1-4H3/i1D3,13D,16D.
What are the key properties of 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine?
2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine has a molecular weight of 384.53 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176623936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).