10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile

C30H16N2 — CID 15216135

IUPAC10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2c3ccccc3c(C#N)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H16N2/c31-17-27-19-9-1-5-13-23(19)29(24-14-6-2-10-20(24)27)30-25-15-7-3-11-21(25)28(18-32)22-12-4-8-16-26(22)30/h1-16H
InChIKeyJAJNTJPTTLQEGD-UHFFFAOYSA-N
MW404.47 g/mol
LogP7.71
Rot. Bonds1

About 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile

10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile (PubChem CID 15216135) has the molecular formula C30H16N2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile.

Molecular Properties

Compound Name10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile
PubChem CID15216135
Molecular FormulaC30H16N2
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2c3ccccc3c(C#N)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H16N2/c31-17-27-19-9-1-5-13-23(19)29(24-14-6-2-10-20(24)27)30-25-15-7-3-11-21(25)28(18-32)22-12-4-8-16-26(22)30/h1-16H
InChIKeyJAJNTJPTTLQEGD-UHFFFAOYSA-N
XLogP7.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile?
The IUPAC name of 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile (CID 15216135) is 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile.
What is the SMILES notation for 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile?
The canonical SMILES for 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile is N#Cc1c2ccccc2c(-c2c3ccccc3c(C#N)c3ccccc23)c2ccccc12.
What is the InChIKey of 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile?
The InChIKey is JAJNTJPTTLQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2/c31-17-27-19-9-1-5-13-23(19)29(24-14-6-2-10-20(24)27)30-25-15-7-3-11-21(25)28(18-32)22-12-4-8-16-26(22)30/h1-16H.
What are the key properties of 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile?
10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-cyanoanthracen-9-yl)anthracene-9-carbonitrile is sourced from PubChem (CID 15216135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).