4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline

C38H36N2 — CID 15074025

IUPAC4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(N(CC)CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H36N2/c1-5-39(6-2)31-23-17-29(18-24-31)21-27-37-33-13-9-11-15-35(33)38(36-16-12-10-14-34(36)37)28-22-30-19-25-32(26-20-30)40(7-3)8-4/h9-20,23-26H,5-8H2,1-4H3
InChIKeyIZTJEGBHPMNZMP-UHFFFAOYSA-N
MW520.72 g/mol
LogP8.48
Rot. Bonds6

About 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline

4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline (PubChem CID 15074025) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
PubChem CID15074025
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(N(CC)CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H36N2/c1-5-39(6-2)31-23-17-29(18-24-31)21-27-37-33-13-9-11-15-35(33)38(36-16-12-10-14-34(36)37)28-22-30-19-25-32(26-20-30)40(7-3)8-4/h9-20,23-26H,5-8H2,1-4H3
InChIKeyIZTJEGBHPMNZMP-UHFFFAOYSA-N
XLogP8.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline?
The IUPAC name of 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline (CID 15074025) is 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline?
The canonical SMILES for 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline is CCN(CC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(N(CC)CC)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline?
The InChIKey is IZTJEGBHPMNZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1-5-39(6-2)31-23-17-29(18-24-31)21-27-37-33-13-9-11-15-35(33)38(36-16-12-10-14-34(36)37)28-22-30-19-25-32(26-20-30)40(7-3)8-4/h9-20,23-26H,5-8H2,1-4H3.
What are the key properties of 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline?
4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline has a molecular weight of 520.72 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline is sourced from PubChem (CID 15074025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).