4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile

C35H28N2 — CID 88612629

IUPAC4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile
SMILESCN(C)C(Cc1ccc(C#N)cc1)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12
InChIInChI=1S/C35H28N2/c1-37(2)34(19-24-15-17-25(23-36)18-16-24)31-13-7-8-14-32(31)35-30-12-6-5-11-28(30)21-29-20-26-9-3-4-10-27(26)22-33(29)35/h3-18,20-22,34H,19H2,1-2H3
InChIKeyLOCVZEJRUXTEMC-UHFFFAOYSA-N
MW476.62 g/mol
LogP8.53
Rot. Bonds5

About 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile

4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile (PubChem CID 88612629) has the molecular formula C35H28N2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile
PubChem CID88612629
Molecular FormulaC35H28N2
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC Name4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile
SMILESCN(C)C(Cc1ccc(C#N)cc1)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12
InChIInChI=1S/C35H28N2/c1-37(2)34(19-24-15-17-25(23-36)18-16-24)31-13-7-8-14-32(31)35-30-12-6-5-11-28(30)21-29-20-26-9-3-4-10-27(26)22-33(29)35/h3-18,20-22,34H,19H2,1-2H3
InChIKeyLOCVZEJRUXTEMC-UHFFFAOYSA-N
XLogP8.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 58.53
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 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile (CID 88612629) is 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile is CN(C)C(Cc1ccc(C#N)cc1)c1ccccc1-c1c2ccccc2cc2cc3ccccc3cc12.
What is the InChIKey of 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile?
The InChIKey is LOCVZEJRUXTEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2/c1-37(2)34(19-24-15-17-25(23-36)18-16-24)31-13-7-8-14-32(31)35-30-12-6-5-11-28(30)21-29-20-26-9-3-4-10-27(26)22-33(29)35/h3-18,20-22,34H,19H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile?
4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile has a molecular weight of 476.62 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-(2-tetracen-5-ylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 88612629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).