12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile

C26H16N2O2 — CID 102125962

IUPAC12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile
SMILESCOc1c(OC)c2cc(C#N)c3ccccc3c2c2c1cc(C#N)c1ccccc12
InChIInChI=1S/C26H16N2O2/c1-29-25-21-11-15(13-27)17-7-3-5-9-19(17)23(21)24-20-10-6-4-8-18(20)16(14-28)12-22(24)26(25)30-2/h3-12H,1-2H3
InChIKeyAHKAILYIYQZBDI-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.06
Rot. Bonds2

About 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile

12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile (PubChem CID 102125962) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile.

Molecular Properties

Compound Name12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile
PubChem CID102125962
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile
SMILESCOc1c(OC)c2cc(C#N)c3ccccc3c2c2c1cc(C#N)c1ccccc12
InChIInChI=1S/C26H16N2O2/c1-29-25-21-11-15(13-27)17-7-3-5-9-19(17)23(21)24-20-10-6-4-8-18(20)16(14-28)12-22(24)26(25)30-2/h3-12H,1-2H3
InChIKeyAHKAILYIYQZBDI-UHFFFAOYSA-N
XLogP6.06
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile with MolForge

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Related Compounds

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4-amino-3-methylnaphthalene-1-carbonitrile;hydrochloride
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4-methoxy-1-phenylnaphthalene-2-carbonitrile
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CID 86178787

Frequently Asked Questions

What is the IUPAC name of 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile?
The IUPAC name of 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile (CID 102125962) is 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile.
What is the SMILES notation for 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile?
The canonical SMILES for 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile is COc1c(OC)c2cc(C#N)c3ccccc3c2c2c1cc(C#N)c1ccccc12.
What is the InChIKey of 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile?
The InChIKey is AHKAILYIYQZBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c1-29-25-21-11-15(13-27)17-7-3-5-9-19(17)23(21)24-20-10-6-4-8-18(20)16(14-28)12-22(24)26(25)30-2/h3-12H,1-2H3.
What are the key properties of 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile?
12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile has a molecular weight of 388.43 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene-9,16-dicarbonitrile is sourced from PubChem (CID 102125962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).