6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile

C41H46N2OSi — CID 176802702

IUPAC6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc(C#N)ccc23)cc1-c1c(C(C)C)cc(C2([2H])CC[Si]3(CCCCC3)CC2)cc1C(C)C
InChIInChI=1S/C41H46N2OSi/c1-26(2)35-21-31(30-14-18-45(19-15-30)16-7-6-8-17-45)22-36(27(3)4)40(35)37-23-38(43-25-28(37)5)34-11-9-10-33-32-13-12-29(24-42)20-39(32)44-41(33)34/h9-13,20-23,25-27,30H,6-8,14-19H2,1-5H3/i5D3,30D
InChIKeyZPHFJUNIOGMXCN-PYOGYKEGSA-N
MW614.94 g/mol
LogP12.25
Rot. Bonds6

About 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile

6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile (PubChem CID 176802702) has the molecular formula C41H46N2OSi and a molecular weight of 614.94 g/mol. Its IUPAC name is 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
PubChem CID176802702
Molecular FormulaC41H46N2OSi
Molecular Weight614.94 g/mol
Exact Mass614.36
IUPAC Name6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc(C#N)ccc23)cc1-c1c(C(C)C)cc(C2([2H])CC[Si]3(CCCCC3)CC2)cc1C(C)C
InChIInChI=1S/C41H46N2OSi/c1-26(2)35-21-31(30-14-18-45(19-15-30)16-7-6-8-17-45)22-36(27(3)4)40(35)37-23-38(43-25-28(37)5)34-11-9-10-33-32-13-12-29(24-42)20-39(32)44-41(33)34/h9-13,20-23,25-27,30H,6-8,14-19H2,1-5H3/i5D3,30D
InChIKeyZPHFJUNIOGMXCN-PYOGYKEGSA-N
XLogP12.25
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile with MolForge

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Related Compounds

4-tert-butyl-2-phenylpyridine;6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176802701
4-deuterio-6-[4-[2-deuterio-4-(5-silaspiro[4.5]decan-8-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 176802734
6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile
CID 176802691
6-(5-chloro-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 170931258
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176583675
6-[4-[2-deuterio-4-(4-deuterio-1,1-dimethylgerminan-4-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802804
5-methyl-2-[7-(4-methylphenyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166573825
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclohexyl-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 170931006
4-(2-deuteriopropan-2-yl)-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 166588109
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 170930834
4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 158314441

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile (CID 176802702) is 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc(C#N)ccc23)cc1-c1c(C(C)C)cc(C2([2H])CC[Si]3(CCCCC3)CC2)cc1C(C)C.
What is the InChIKey of 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?
The InChIKey is ZPHFJUNIOGMXCN-PYOGYKEGSA-N. The full InChI is InChI=1S/C41H46N2OSi/c1-26(2)35-21-31(30-14-18-45(19-15-30)16-7-6-8-17-45)22-36(27(3)4)40(35)37-23-38(43-25-28(37)5)34-11-9-10-33-32-13-12-29(24-42)20-39(32)44-41(33)34/h9-13,20-23,25-27,30H,6-8,14-19H2,1-5H3/i5D3,30D.
What are the key properties of 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile?
6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile has a molecular weight of 614.94 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 176802702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).