4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline

C30H26N2 — CID 131997733

IUPAC4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H26N2/c1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4/h5-8,11-14,17-22H,1-4H3
InChIKeyDMFXKACFLQJMNF-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.77
Rot. Bonds2

About 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline

4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 131997733) has the molecular formula C30H26N2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
PubChem CID131997733
Molecular FormulaC30H26N2
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H26N2/c1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4/h5-8,11-14,17-22H,1-4H3
InChIKeyDMFXKACFLQJMNF-UHFFFAOYSA-N
XLogP5.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline (CID 131997733) is 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is DMFXKACFLQJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2/c1-31(2)27-19-11-23(12-20-27)9-15-25-17-18-26(30-8-6-5-7-29(25)30)16-10-24-13-21-28(22-14-24)32(3)4/h5-8,11-14,17-22H,1-4H3.
What are the key properties of 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 414.55 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 131997733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).