4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine

C29H27NO — CID 166575779

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3)c3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C29H27NO/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3/i1D3,17D2
InChIKeyKKSZYHTZFXKENH-BUCZDDCBSA-N
MW410.57 g/mol
LogP8.21
Rot. Bonds4

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 166575779) has the molecular formula C29H27NO and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
PubChem CID166575779
Molecular FormulaC29H27NO
Molecular Weight410.57 g/mol
Exact Mass410.24
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3)c3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C29H27NO/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3/i1D3,17D2
InChIKeyKKSZYHTZFXKENH-BUCZDDCBSA-N
XLogP8.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-(1-fluorodibenzofuran-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine
CID 162708001
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-methylpropyl)-2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-5-(trideuteriomethyl)pyridine
CID 169291810
2-[1-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine
CID 162709912
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(1,1-difluoro-2,2-dimethylpropyl)-6-phenyldibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 176583946
[4-(2-deuteriopropan-2-yl)-6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-dimethyl-phenylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 166576408
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-[6-(4-phenylphenyl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624462

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine (CID 166575779) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3)c3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine?
The InChIKey is KKSZYHTZFXKENH-BUCZDDCBSA-N. The full InChI is InChI=1S/C29H27NO/c1-19-18-30-25(16-21(19)17-29(2,3)4)23-15-14-22(20-10-6-5-7-11-20)27-24-12-8-9-13-26(24)31-28(23)27/h5-16,18H,17H2,1-4H3/i1D3,17D2.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 410.57 g/mol, XLogP of 8.21, 4 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-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166575779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).