6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile

C31H30N2OSi — CID 172542695

IUPAC6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c([Si](C)(c4ccccc4)C(C)(C)C)c(C#N)ccc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C31H30N2OSi/c1-20-17-27(33-19-21(20)2)26-14-10-13-24-25-16-15-22(18-32)30(29(25)34-28(24)26)35(6,31(3,4)5)23-11-8-7-9-12-23/h7-17,19H,1-6H3/i1D3,2D3
InChIKeyZZSDUAFZRLVXNC-WFGJKAKNSA-N
MW480.72 g/mol
LogP7.13
Rot. Bonds5

About 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile (PubChem CID 172542695) has the molecular formula C31H30N2OSi and a molecular weight of 480.72 g/mol. Its IUPAC name is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile
PubChem CID172542695
Molecular FormulaC31H30N2OSi
Molecular Weight480.72 g/mol
Exact Mass480.25
IUPAC Name6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c([Si](C)(c4ccccc4)C(C)(C)C)c(C#N)ccc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C31H30N2OSi/c1-20-17-27(33-19-21(20)2)26-14-10-13-24-25-16-15-22(18-32)30(29(25)34-28(24)26)35(6,31(3,4)5)23-11-8-7-9-12-23/h7-17,19H,1-6H3/i1D3,2D3
InChIKeyZZSDUAFZRLVXNC-WFGJKAKNSA-N
XLogP7.13
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile 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

2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
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
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-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
CID 169301488
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-3,20-dioxa-7-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176823176

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile (CID 172542695) is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c([Si](C)(c4ccccc4)C(C)(C)C)c(C#N)ccc23)cc1C([2H])([2H])[2H].
What is the InChIKey of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile?
The InChIKey is ZZSDUAFZRLVXNC-WFGJKAKNSA-N. The full InChI is InChI=1S/C31H30N2OSi/c1-20-17-27(33-19-21(20)2)26-14-10-13-24-25-16-15-22(18-32)30(29(25)34-28(24)26)35(6,31(3,4)5)23-11-8-7-9-12-23/h7-17,19H,1-6H3/i1D3,2D3.
What are the key properties of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile?
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile has a molecular weight of 480.72 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 172542695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).