6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile

C37H34N2O — CID 176756532

IUPAC6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C(C)C)c3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C37H34N2O/c1-22(2)29-15-16-30(32-18-28(19-37(4,5)6)23(3)21-39-32)35-34(29)31-14-13-27(20-38)33(36(31)40-35)26-12-11-24-9-7-8-10-25(24)17-26/h7-18,21-22H,19H2,1-6H3/i3D3,19D2
InChIKeyWXYHHKGRCMQDLE-OGSRMATCSA-N
MW527.72 g/mol
LogP10.36
Rot. Bonds5

About 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile

6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile (PubChem CID 176756532) has the molecular formula C37H34N2O and a molecular weight of 527.72 g/mol. Its IUPAC name is 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
PubChem CID176756532
Molecular FormulaC37H34N2O
Molecular Weight527.72 g/mol
Exact Mass527.30
IUPAC Name6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C(C)C)c3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C37H34N2O/c1-22(2)29-15-16-30(32-18-28(19-37(4,5)6)23(3)21-39-32)35-34(29)31-14-13-27(20-38)33(36(31)40-35)26-12-11-24-9-7-8-10-25(24)17-26/h7-18,21-22H,19H2,1-6H3/i3D3,19D2
InChIKeyWXYHHKGRCMQDLE-OGSRMATCSA-N
XLogP10.36
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728815
4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
CID 169301488
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-(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-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile
CID 176802691
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile (CID 176756532) is 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cnc(-c2ccc(C(C)C)c3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile?
The InChIKey is WXYHHKGRCMQDLE-OGSRMATCSA-N. The full InChI is InChI=1S/C37H34N2O/c1-22(2)29-15-16-30(32-18-28(19-37(4,5)6)23(3)21-39-32)35-34(29)31-14-13-27(20-38)33(36(31)40-35)26-12-11-24-9-7-8-10-25(24)17-26/h7-18,21-22H,19H2,1-6H3/i3D3,19D2.
What are the key properties of 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile?
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile has a molecular weight of 527.72 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 176756532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).