benzo[b]triphenylene-9,14-dicarbonitrile

C24H12N2 — CID 87616086

IUPACbenzo[b]triphenylene-9,14-dicarbonitrile
SMILESN#Cc1c2ccccc2c(C#N)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H12N2/c25-13-21-17-9-1-2-10-18(17)22(14-26)24-20-12-6-4-8-16(20)15-7-3-5-11-19(15)23(21)24/h1-12H
InChIKeyNOCGLDYEJQLTGM-UHFFFAOYSA-N
MW328.37 g/mol
LogP6.04
Rot. Bonds

About benzo[b]triphenylene-9,14-dicarbonitrile

benzo[b]triphenylene-9,14-dicarbonitrile (PubChem CID 87616086) has the molecular formula C24H12N2 and a molecular weight of 328.37 g/mol. Its IUPAC name is benzo[b]triphenylene-9,14-dicarbonitrile.

Molecular Properties

Compound Namebenzo[b]triphenylene-9,14-dicarbonitrile
PubChem CID87616086
Molecular FormulaC24H12N2
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC Namebenzo[b]triphenylene-9,14-dicarbonitrile
SMILESN#Cc1c2ccccc2c(C#N)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H12N2/c25-13-21-17-9-1-2-10-18(17)22(14-26)24-20-12-6-4-8-16(20)15-7-3-5-11-19(15)23(21)24/h1-12H
InChIKeyNOCGLDYEJQLTGM-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b]triphenylene-9,14-dicarbonitrile?
The IUPAC name of benzo[b]triphenylene-9,14-dicarbonitrile (CID 87616086) is benzo[b]triphenylene-9,14-dicarbonitrile.
What is the SMILES notation for benzo[b]triphenylene-9,14-dicarbonitrile?
The canonical SMILES for benzo[b]triphenylene-9,14-dicarbonitrile is N#Cc1c2ccccc2c(C#N)c2c3ccccc3c3ccccc3c12.
What is the InChIKey of benzo[b]triphenylene-9,14-dicarbonitrile?
The InChIKey is NOCGLDYEJQLTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2/c25-13-21-17-9-1-2-10-18(17)22(14-26)24-20-12-6-4-8-16(20)15-7-3-5-11-19(15)23(21)24/h1-12H.
What are the key properties of benzo[b]triphenylene-9,14-dicarbonitrile?
benzo[b]triphenylene-9,14-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 benzo[b]triphenylene-9,14-dicarbonitrile is sourced from PubChem (CID 87616086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).