1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile

C28H18N4 — CID 15197828

IUPAC1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)C2(c3ccccc3)CCC(c3ccccc3)(c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C28H18N4/c29-17-25(18-30)26(19-31,20-32)28(22-11-5-2-6-12-22)16-15-27(25,21-9-3-1-4-10-21)23-13-7-8-14-24(23)28/h1-14H,15-16H2
InChIKeyZZPJQHCXPMKSNW-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.13
Rot. Bonds2

About 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile

1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile (PubChem CID 15197828) has the molecular formula C28H18N4 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile.

Molecular Properties

Compound Name1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
PubChem CID15197828
Molecular FormulaC28H18N4
Molecular Weight410.48 g/mol
Exact Mass410.15
IUPAC Name1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)C2(c3ccccc3)CCC(c3ccccc3)(c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C28H18N4/c29-17-25(18-30)26(19-31,20-32)28(22-11-5-2-6-12-22)16-15-27(25,21-9-3-1-4-10-21)23-13-7-8-14-24(23)28/h1-14H,15-16H2
InChIKeyZZPJQHCXPMKSNW-UHFFFAOYSA-N
XLogP5.13
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

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1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
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CID 163665844

Frequently Asked Questions

What is the IUPAC name of 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The IUPAC name of 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile (CID 15197828) is 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile.
What is the SMILES notation for 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The canonical SMILES for 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile is N#CC1(C#N)C2(c3ccccc3)CCC(c3ccccc3)(c3ccccc32)C1(C#N)C#N.
What is the InChIKey of 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The InChIKey is ZZPJQHCXPMKSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4/c29-17-25(18-30)26(19-31,20-32)28(22-11-5-2-6-12-22)16-15-27(25,21-9-3-1-4-10-21)23-13-7-8-14-24(23)28/h1-14H,15-16H2.
What are the key properties of 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile is sourced from PubChem (CID 15197828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).