4-(1-coronen-1-ylethyl)benzonitrile

C33H19N — CID 118520755

IUPAC4-(1-coronen-1-ylethyl)benzonitrile
SMILESCC(c1ccc(C#N)cc1)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C33H19N/c1-18(20-4-2-19(17-34)3-5-20)27-16-25-13-12-23-9-7-21-6-8-22-10-11-24-14-15-26(27)33-31(24)29(22)28(21)30(23)32(25)33/h2-16,18H,1H3
InChIKeyBMJCNXLQJASENE-UHFFFAOYSA-N
MW429.52 g/mol
LogP8.94
Rot. Bonds2

About 4-(1-coronen-1-ylethyl)benzonitrile

4-(1-coronen-1-ylethyl)benzonitrile (PubChem CID 118520755) has the molecular formula C33H19N and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-(1-coronen-1-ylethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-coronen-1-ylethyl)benzonitrile
PubChem CID118520755
Molecular FormulaC33H19N
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name4-(1-coronen-1-ylethyl)benzonitrile
SMILESCC(c1ccc(C#N)cc1)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C33H19N/c1-18(20-4-2-19(17-34)3-5-20)27-16-25-13-12-23-9-7-21-6-8-22-10-11-24-14-15-26(27)33-31(24)29(22)28(21)30(23)32(25)33/h2-16,18H,1H3
InChIKeyBMJCNXLQJASENE-UHFFFAOYSA-N
XLogP8.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(1-coronen-1-ylethyl)benzonitrile?
The IUPAC name of 4-(1-coronen-1-ylethyl)benzonitrile (CID 118520755) is 4-(1-coronen-1-ylethyl)benzonitrile.
What is the SMILES notation for 4-(1-coronen-1-ylethyl)benzonitrile?
The canonical SMILES for 4-(1-coronen-1-ylethyl)benzonitrile is CC(c1ccc(C#N)cc1)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 4-(1-coronen-1-ylethyl)benzonitrile?
The InChIKey is BMJCNXLQJASENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N/c1-18(20-4-2-19(17-34)3-5-20)27-16-25-13-12-23-9-7-21-6-8-22-10-11-24-14-15-26(27)33-31(24)29(22)28(21)30(23)32(25)33/h2-16,18H,1H3.
What are the key properties of 4-(1-coronen-1-ylethyl)benzonitrile?
4-(1-coronen-1-ylethyl)benzonitrile has a molecular weight of 429.52 g/mol, XLogP of 8.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-coronen-1-ylethyl)benzonitrile is sourced from PubChem (CID 118520755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).