2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile

C31H20N4O — CID 138552145

IUPAC2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile
SMILESCCc1ccc(N2c3ccccc3-c3cccc4c(-c5ncc(C=C(C#N)C#N)o5)ccc2c34)cc1
InChIInChI=1S/C31H20N4O/c1-2-20-10-12-22(13-11-20)35-28-9-4-3-6-24(28)25-7-5-8-26-27(14-15-29(35)30(25)26)31-34-19-23(36-31)16-21(17-32)18-33/h3-16,19H,2H2,1H3
InChIKeyMCBBITXDHMOXAK-UHFFFAOYSA-N
MW464.53 g/mol
LogP7.94
Rot. Bonds4

About 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile

2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile (PubChem CID 138552145) has the molecular formula C31H20N4O and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile
PubChem CID138552145
Molecular FormulaC31H20N4O
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC Name2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile
SMILESCCc1ccc(N2c3ccccc3-c3cccc4c(-c5ncc(C=C(C#N)C#N)o5)ccc2c34)cc1
InChIInChI=1S/C31H20N4O/c1-2-20-10-12-22(13-11-20)35-28-9-4-3-6-24(28)25-7-5-8-26-27(14-15-29(35)30(25)26)31-34-19-23(36-31)16-21(17-32)18-33/h3-16,19H,2H2,1H3
InChIKeyMCBBITXDHMOXAK-UHFFFAOYSA-N
XLogP7.94
TPSA76.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile (CID 138552145) is 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile is CCc1ccc(N2c3ccccc3-c3cccc4c(-c5ncc(C=C(C#N)C#N)o5)ccc2c34)cc1.
What is the InChIKey of 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile?
The InChIKey is MCBBITXDHMOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O/c1-2-20-10-12-22(13-11-20)35-28-9-4-3-6-24(28)25-7-5-8-26-27(14-15-29(35)30(25)26)31-34-19-23(36-31)16-21(17-32)18-33/h3-16,19H,2H2,1H3.
What are the key properties of 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile?
2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile has a molecular weight of 464.53 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile is sourced from PubChem (CID 138552145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).