4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine

C34H35F2NO — CID 176583946

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c(-c4ccccc4)c(C(F)(F)C(C)(C)C)ccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C34H35F2NO/c1-21-20-37-28(18-23(21)19-32(2,3)4)26-15-11-14-24-25-16-17-27(34(35,36)33(5,6)7)29(31(25)38-30(24)26)22-12-9-8-10-13-22/h8-18,20H,19H2,1-7H3/i1D3,19D2
InChIKeyBKSMHLZOMUGYEY-DWMGOYLTSA-N
MW516.69 g/mol
LogP10.35
Rot. Bonds5

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 176583946) has the molecular formula C34H35F2NO and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
PubChem CID176583946
Molecular FormulaC34H35F2NO
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c(-c4ccccc4)c(C(F)(F)C(C)(C)C)ccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C34H35F2NO/c1-21-20-37-28(18-23(21)19-32(2,3)4)26-15-11-14-24-25-16-17-27(34(35,36)33(5,6)7)29(31(25)38-30(24)26)22-12-9-8-10-13-22/h8-18,20H,19H2,1-7H3/i1D3,19D2
InChIKeyBKSMHLZOMUGYEY-DWMGOYLTSA-N
XLogP10.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(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
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
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
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624462
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine (CID 176583946) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c(-c4ccccc4)c(C(F)(F)C(C)(C)C)ccc23)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The InChIKey is BKSMHLZOMUGYEY-DWMGOYLTSA-N. The full InChI is InChI=1S/C34H35F2NO/c1-21-20-37-28(18-23(21)19-32(2,3)4)26-15-11-14-24-25-16-17-27(34(35,36)33(5,6)7)29(31(25)38-30(24)26)22-12-9-8-10-13-22/h8-18,20H,19H2,1-7H3/i1D3,19D2.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 516.69 g/mol, XLogP of 10.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).