hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile

C22H16N2 — CID 102507155

IUPAChexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile
SMILESN#CC1c2ccccc2C2C3C1C1Cc4ccccc4C2(C#N)C13
InChIInChI=1S/C22H16N2/c23-10-16-13-6-2-3-7-14(13)20-19-18(16)15-9-12-5-1-4-8-17(12)22(20,11-24)21(15)19/h1-8,15-16,18-21H,9H2
InChIKeyJYPDFMWGHMVFDX-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.90
Rot. Bonds

About hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile

hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile (PubChem CID 102507155) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile.

Molecular Properties

Compound Namehexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile
PubChem CID102507155
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Namehexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile
SMILESN#CC1c2ccccc2C2C3C1C1Cc4ccccc4C2(C#N)C13
InChIInChI=1S/C22H16N2/c23-10-16-13-6-2-3-7-14(13)20-19-18(16)15-9-12-5-1-4-8-17(12)22(20,11-24)21(15)19/h1-8,15-16,18-21H,9H2
InChIKeyJYPDFMWGHMVFDX-UHFFFAOYSA-N
XLogP3.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile with MolForge

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Related Compounds

tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
CID 15701219
(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile
CID 101131434
9,10-dihydrophenanthrene-9,10-dicarbonitrile
CID 13028861
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
CID 10543356
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
(2'R,10'S,11'S)-spiro[fluorene-9,9'-pentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene]
CID 159928803
1-amino-3-methyl-2,3-dihydroindene-1-carbonitrile
CID 130570305
(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
CID 125489915
(1R,2S)-1-hydroxy-2,3-dihydro-1H-indene-2-carbonitrile
CID 23239621
1-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropane-1-carbonitrile
CID 18975701
2,3-dihydro-1H-inden-1-ylcyanamide
CID 62483491

Frequently Asked Questions

What is the IUPAC name of hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile?
The IUPAC name of hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile (CID 102507155) is hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile.
What is the SMILES notation for hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile?
The canonical SMILES for hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile is N#CC1c2ccccc2C2C3C1C1Cc4ccccc4C2(C#N)C13.
What is the InChIKey of hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile?
The InChIKey is JYPDFMWGHMVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c23-10-16-13-6-2-3-7-14(13)20-19-18(16)15-9-12-5-1-4-8-17(12)22(20,11-24)21(15)19/h1-8,15-16,18-21H,9H2.
What are the key properties of hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile?
hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[10.8.0.02,11.03,20.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-3,13-dicarbonitrile is sourced from PubChem (CID 102507155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).