acetonitrile;9-anthracen-9-ylanthracene

C30H21N — CID 71362371

IUPACacetonitrile;9-anthracen-9-ylanthracene
SMILESCC#N.c1ccc2c(-c3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C28H18.C2H3N/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;1-2-3/h1-18H;1H3
InChIKeyASMFDVPVDBTEJX-UHFFFAOYSA-N
MW395.51 g/mol
LogP8.50
Rot. Bonds1

About acetonitrile;9-anthracen-9-ylanthracene

acetonitrile;9-anthracen-9-ylanthracene (PubChem CID 71362371) has the molecular formula C30H21N and a molecular weight of 395.51 g/mol. Its IUPAC name is acetonitrile;9-anthracen-9-ylanthracene.

Molecular Properties

Compound Nameacetonitrile;9-anthracen-9-ylanthracene
PubChem CID71362371
Molecular FormulaC30H21N
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC Nameacetonitrile;9-anthracen-9-ylanthracene
SMILESCC#N.c1ccc2c(-c3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C28H18.C2H3N/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;1-2-3/h1-18H;1H3
InChIKeyASMFDVPVDBTEJX-UHFFFAOYSA-N
XLogP8.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 58.50
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 acetonitrile;9-anthracen-9-ylanthracene?
The IUPAC name of acetonitrile;9-anthracen-9-ylanthracene (CID 71362371) is acetonitrile;9-anthracen-9-ylanthracene.
What is the SMILES notation for acetonitrile;9-anthracen-9-ylanthracene?
The canonical SMILES for acetonitrile;9-anthracen-9-ylanthracene is CC#N.c1ccc2c(-c3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of acetonitrile;9-anthracen-9-ylanthracene?
The InChIKey is ASMFDVPVDBTEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18.C2H3N/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;1-2-3/h1-18H;1H3.
What are the key properties of acetonitrile;9-anthracen-9-ylanthracene?
acetonitrile;9-anthracen-9-ylanthracene has a molecular weight of 395.51 g/mol, XLogP of 8.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;9-anthracen-9-ylanthracene is sourced from PubChem (CID 71362371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).