4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine

C33H29NO — CID 166043874

IUPAC4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2cccc3c2oc2c4ccccc4ccc32)c1
InChIInChI=1S/C33H29NO/c1-21-18-22(20-33(2,3)4)12-14-25(21)24-16-17-34-30(19-24)29-11-7-10-27-28-15-13-23-8-5-6-9-26(23)31(28)35-32(27)29/h5-19H,20H2,1-4H3/i1D3,20D2
InChIKeyQZJWVQUVPOIWFO-PSWFASSTSA-N
MW460.63 g/mol
LogP9.37
Rot. Bonds4

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine (PubChem CID 166043874) has the molecular formula C33H29NO and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine.

Molecular Properties

Compound Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
PubChem CID166043874
Molecular FormulaC33H29NO
Molecular Weight460.63 g/mol
Exact Mass460.26
IUPAC Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2cccc3c2oc2c4ccccc4ccc32)c1
InChIInChI=1S/C33H29NO/c1-21-18-22(20-33(2,3)4)12-14-25(21)24-16-17-34-30(19-24)29-11-7-10-27-28-15-13-23-8-5-6-9-26(23)31(28)35-32(27)29/h5-19H,20H2,1-4H3/i1D3,20D2
InChIKeyQZJWVQUVPOIWFO-PSWFASSTSA-N
XLogP9.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166172190
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712
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
CID 166044009
CID 166044009
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166503077
4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157144601
2-methyl-6-(2-naphtho[1,2-b][1]benzofuran-10-yl-4-pyridinyl)quinoline
CID 176779185
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
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
8-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 166503140
2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166502997

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine?
The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine (CID 166043874) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine.
What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine?
The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine is [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2cccc3c2oc2c4ccccc4ccc32)c1.
What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine?
The InChIKey is QZJWVQUVPOIWFO-PSWFASSTSA-N. The full InChI is InChI=1S/C33H29NO/c1-21-18-22(20-33(2,3)4)12-14-25(21)24-16-17-34-30(19-24)29-11-7-10-27-28-15-13-23-8-5-6-9-26(23)31(28)35-32(27)29/h5-19H,20H2,1-4H3/i1D3,20D2.
What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine?
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine has a molecular weight of 460.63 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine is sourced from PubChem (CID 166043874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).