pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile

C24H12N2 — CID 102419354

IUPACpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C24H12N2/c25-13-21-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)22(21)14-26/h1-12H
InChIKeyUIDJDJILECGPBW-UHFFFAOYSA-N
MW328.37 g/mol
LogP6.04
Rot. Bonds

About pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile

pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile (PubChem CID 102419354) has the molecular formula C24H12N2 and a molecular weight of 328.37 g/mol. Its IUPAC name is pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile.

Molecular Properties

Compound Namepentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile
PubChem CID102419354
Molecular FormulaC24H12N2
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC Namepentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C24H12N2/c25-13-21-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)22(21)14-26/h1-12H
InChIKeyUIDJDJILECGPBW-UHFFFAOYSA-N
XLogP6.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile?
The IUPAC name of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile (CID 102419354) is pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile.
What is the SMILES notation for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile?
The canonical SMILES for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile is N#Cc1c(C#N)c2ccc3ccccc3c2c2c1ccc1ccccc12.
What is the InChIKey of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile?
The InChIKey is UIDJDJILECGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2/c25-13-21-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)22(21)14-26/h1-12H.
What are the key properties of pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile?
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile has a molecular weight of 328.37 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-12,13-dicarbonitrile is sourced from PubChem (CID 102419354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).