10-anthracen-9-ylanthracene-9-carbonitrile

C29H17N — CID 15216134

IUPAC10-anthracen-9-ylanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2c3ccccc3cc3ccccc23)c2ccccc12
InChIInChI=1S/C29H17N/c30-18-27-23-13-5-7-15-25(23)29(26-16-8-6-14-24(26)27)28-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)28/h1-17H
InChIKeyKBIQJMYYVQBXSS-UHFFFAOYSA-N
MW379.46 g/mol
LogP7.84
Rot. Bonds1

About 10-anthracen-9-ylanthracene-9-carbonitrile

10-anthracen-9-ylanthracene-9-carbonitrile (PubChem CID 15216134) has the molecular formula C29H17N and a molecular weight of 379.46 g/mol. Its IUPAC name is 10-anthracen-9-ylanthracene-9-carbonitrile.

Molecular Properties

Compound Name10-anthracen-9-ylanthracene-9-carbonitrile
PubChem CID15216134
Molecular FormulaC29H17N
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name10-anthracen-9-ylanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2c3ccccc3cc3ccccc23)c2ccccc12
InChIInChI=1S/C29H17N/c30-18-27-23-13-5-7-15-25(23)29(26-16-8-6-14-24(26)27)28-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)28/h1-17H
InChIKeyKBIQJMYYVQBXSS-UHFFFAOYSA-N
XLogP7.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-anthracen-9-ylanthracene-9-carbonitrile?
The IUPAC name of 10-anthracen-9-ylanthracene-9-carbonitrile (CID 15216134) is 10-anthracen-9-ylanthracene-9-carbonitrile.
What is the SMILES notation for 10-anthracen-9-ylanthracene-9-carbonitrile?
The canonical SMILES for 10-anthracen-9-ylanthracene-9-carbonitrile is N#Cc1c2ccccc2c(-c2c3ccccc3cc3ccccc23)c2ccccc12.
What is the InChIKey of 10-anthracen-9-ylanthracene-9-carbonitrile?
The InChIKey is KBIQJMYYVQBXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N/c30-18-27-23-13-5-7-15-25(23)29(26-16-8-6-14-24(26)27)28-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)28/h1-17H.
What are the key properties of 10-anthracen-9-ylanthracene-9-carbonitrile?
10-anthracen-9-ylanthracene-9-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-anthracen-9-ylanthracene-9-carbonitrile is sourced from PubChem (CID 15216134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).