5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile

C20H12N2 — CID 101438596

IUPAC5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1C1C=C(c3ccccc3)C3C2C13
InChIInChI=1S/C20H12N2/c21-9-12-6-7-13(10-22)17-16(12)15-8-14(18-19(15)20(17)18)11-4-2-1-3-5-11/h1-8,15,18-20H
InChIKeyAKFMMQRAWQUTQG-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.95
Rot. Bonds1

About 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile

5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile (PubChem CID 101438596) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile.

Molecular Properties

Compound Name5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile
PubChem CID101438596
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1C1C=C(c3ccccc3)C3C2C13
InChIInChI=1S/C20H12N2/c21-9-12-6-7-13(10-22)17-16(12)15-8-14(18-19(15)20(17)18)11-4-2-1-3-5-11/h1-8,15,18-20H
InChIKeyAKFMMQRAWQUTQG-UHFFFAOYSA-N
XLogP3.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile with MolForge

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Related Compounds

2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile
CID 102395954
4-phenylpentacyclo[6.4.0.02,5.03,7.04,6]dodeca-1(12),8,10-triene-9,12-dicarbonitrile
CID 102395953
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
4-phenylpyridine-3,5-dicarbonitrile
CID 66612265
(1R,4S,7S,10S)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 100896101
(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 94037159
6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 90482330
1-phenylanthracene-2-carbonitrile
CID 175261517
4-ethyl-3-methyl-2-phenylbenzonitrile
CID 98010488
bis(acetonitrile);1,1'-biphenyl
CID 175366291

Frequently Asked Questions

What is the IUPAC name of 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile?
The IUPAC name of 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile (CID 101438596) is 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile.
What is the SMILES notation for 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile?
The canonical SMILES for 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile is N#Cc1ccc(C#N)c2c1C1C=C(c3ccccc3)C3C2C13.
What is the InChIKey of 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile?
The InChIKey is AKFMMQRAWQUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c21-9-12-6-7-13(10-22)17-16(12)15-8-14(18-19(15)20(17)18)11-4-2-1-3-5-11/h1-8,15,18-20H.
What are the key properties of 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile?
5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile is sourced from PubChem (CID 101438596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).