4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine

C37H39NO — CID 176590465

IUPAC4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C37H39NO/c1-22-18-25(35(3,4)5)15-16-26(22)28-20-31(38-21-23(28)2)24-14-17-30-29(19-24)34-33(37(8,9)36(30,6)7)27-12-10-11-13-32(27)39-34/h10-21H,1-9H3/i1D3,2D3
InChIKeyAJFQWFUOELSPBE-WFGJKAKNSA-N
MW519.76 g/mol
LogP10.31
Rot. Bonds4

About 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine

4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 176590465) has the molecular formula C37H39NO and a molecular weight of 519.76 g/mol. Its IUPAC name is 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
PubChem CID176590465
Molecular FormulaC37H39NO
Molecular Weight519.76 g/mol
Exact Mass519.34
IUPAC Name4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C37H39NO/c1-22-18-25(35(3,4)5)15-16-26(22)28-20-31(38-21-23(28)2)24-14-17-30-29(19-24)34-33(37(8,9)36(30,6)7)27-12-10-11-13-32(27)39-34/h10-21H,1-9H3/i1D3,2D3
InChIKeyAJFQWFUOELSPBE-WFGJKAKNSA-N
XLogP10.31
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
CID 176590492
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 176590469
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157144601
2-[4-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-3-dibenzofuran-1-ylphenyl]-4-tert-butylpyridine
CID 153448961
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168843125
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline
CID 59798576
4-(4-tert-butylphenyl)-5-methyl-2-(3-phenanthren-9-ylphenyl)pyridine
CID 172506461
8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158400173
trimethyl-[4-[2-(6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]germane
CID 168743718
2-(1-fluorodibenzofuran-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine
CID 162708001

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine (CID 176590465) is 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The InChIKey is AJFQWFUOELSPBE-WFGJKAKNSA-N. The full InChI is InChI=1S/C37H39NO/c1-22-18-25(35(3,4)5)15-16-26(22)28-20-31(38-21-23(28)2)24-14-17-30-29(19-24)34-33(37(8,9)36(30,6)7)27-12-10-11-13-32(27)39-34/h10-21H,1-9H3/i1D3,2D3.
What are the key properties of 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 519.76 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176590465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).