3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile

C24H19NO — CID 154135452

IUPAC3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile
SMILESN#CC12CCC(c3ccccc31)c1cccc(OCc3ccccc3)c12
InChIInChI=1S/C24H19NO/c25-16-24-14-13-18(19-9-4-5-11-21(19)24)20-10-6-12-22(23(20)24)26-15-17-7-2-1-3-8-17/h1-12,18H,13-15H2
InChIKeyMELUIZAJWSTCQY-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.31
Rot. Bonds3

About 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile

3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile (PubChem CID 154135452) has the molecular formula C24H19NO and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile.

Molecular Properties

Compound Name3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile
PubChem CID154135452
Molecular FormulaC24H19NO
Molecular Weight337.42 g/mol
Exact Mass337.15
IUPAC Name3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile
SMILESN#CC12CCC(c3ccccc31)c1cccc(OCc3ccccc3)c12
InChIInChI=1S/C24H19NO/c25-16-24-14-13-18(19-9-4-5-11-21(19)24)20-10-6-12-22(23(20)24)26-15-17-7-2-1-3-8-17/h1-12,18H,13-15H2
InChIKeyMELUIZAJWSTCQY-UHFFFAOYSA-N
XLogP5.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile?
The IUPAC name of 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile (CID 154135452) is 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile.
What is the SMILES notation for 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile?
The canonical SMILES for 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile is N#CC12CCC(c3ccccc31)c1cccc(OCc3ccccc3)c12.
What is the InChIKey of 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile?
The InChIKey is MELUIZAJWSTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO/c25-16-24-14-13-18(19-9-4-5-11-21(19)24)20-10-6-12-22(23(20)24)26-15-17-7-2-1-3-8-17/h1-12,18H,13-15H2.
What are the key properties of 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile?
3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-1-carbonitrile is sourced from PubChem (CID 154135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).