ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile

C30H33N3 — CID 142002582

IUPACethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile
SMILESCC.CC(C)CC(C#N)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H27N3.C2H6/c1-22(2)18-23(19-29)27-20-31(21-30-27)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-2/h3-17,20-23H,18H2,1-2H3;1-2H3
InChIKeyYNSYWVBJUQELMO-UHFFFAOYSA-N
MW435.62 g/mol
LogP7.40
Rot. Bonds7

About ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile

ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile (PubChem CID 142002582) has the molecular formula C30H33N3 and a molecular weight of 435.62 g/mol. Its IUPAC name is ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile.

Molecular Properties

Compound Nameethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile
PubChem CID142002582
Molecular FormulaC30H33N3
Molecular Weight435.62 g/mol
Exact Mass435.27
IUPAC Nameethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile
SMILESCC.CC(C)CC(C#N)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H27N3.C2H6/c1-22(2)18-23(19-29)27-20-31(21-30-27)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-2/h3-17,20-23H,18H2,1-2H3;1-2H3
InChIKeyYNSYWVBJUQELMO-UHFFFAOYSA-N
XLogP7.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile?
The IUPAC name of ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile (CID 142002582) is ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile.
What is the SMILES notation for ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile?
The canonical SMILES for ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile is CC.CC(C)CC(C#N)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile?
The InChIKey is YNSYWVBJUQELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3.C2H6/c1-22(2)18-23(19-29)27-20-31(21-30-27)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-2/h3-17,20-23H,18H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile?
ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile has a molecular weight of 435.62 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-(1-tritylimidazol-4-yl)pentanenitrile is sourced from PubChem (CID 142002582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).