2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine

C27H25NO — CID 176623928

IUPAC2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
SMILES[2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)cc(CC(C)(C)C)c1C
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/i16D
InChIKeyASLAFXRUGQIETF-QNLPYAOMSA-N
MW380.51 g/mol
LogP7.70
Rot. Bonds2

About 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine

2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine (PubChem CID 176623928) has the molecular formula C27H25NO and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine.

Molecular Properties

Compound Name2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
PubChem CID176623928
Molecular FormulaC27H25NO
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Name2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
SMILES[2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)cc(CC(C)(C)C)c1C
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/i16D
InChIKeyASLAFXRUGQIETF-QNLPYAOMSA-N
XLogP7.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dideuterio-4-(2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-(trideuteriomethyl)pyridine
CID 176623936
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-phenylpyridine
CID 176623926
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
2-(2,3-dimethyl-[1]benzothiolo[6,7-b][1]benzofuran-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine
CID 168829201
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
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-(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
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 159485403
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
CID 168829154

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine?
The IUPAC name of 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine (CID 176623928) is 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine.
What is the SMILES notation for 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine?
The canonical SMILES for 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine is [2H]c1nc(-c2cccc3c2oc2cc4ccccc4cc23)cc(CC(C)(C)C)c1C.
What is the InChIKey of 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine?
The InChIKey is ASLAFXRUGQIETF-QNLPYAOMSA-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/i16D.
What are the key properties of 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine?
2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine has a molecular weight of 380.51 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine is sourced from PubChem (CID 176623928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).