4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline

C70H84N2 — CID 91012679

IUPAC4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C=Cc2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(C=Cc7ccc(N(CCCCCC)CCCCCC)cc7)cc6)ccc5cc4c3)cc2)cc1
InChIInChI=1S/C70H84N2/c1-5-9-13-17-49-71(50-18-14-10-6-2)69-45-39-61(40-46-69)31-29-57-21-25-59(26-22-57)33-35-63-37-43-65-56-68-54-64(38-44-66(68)55-67(65)53-63)36-34-60-27-23-58(24-28-60)30-32-62-41-47-70(48-42-62)72(51-19-15-11-7-3)52-20-16-12-8-4/h21-48,53-56H,5-20,49-52H2,1-4H3
InChIKeyFQDHGTHYNFSDLK-UHFFFAOYSA-N
MW953.46 g/mol
LogP20.61
Rot. Bonds30

About 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline

4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline (PubChem CID 91012679) has the molecular formula C70H84N2 and a molecular weight of 953.46 g/mol. Its IUPAC name is 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
PubChem CID91012679
Molecular FormulaC70H84N2
Molecular Weight953.46 g/mol
Exact Mass952.66
IUPAC Name4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C=Cc2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(C=Cc7ccc(N(CCCCCC)CCCCCC)cc7)cc6)ccc5cc4c3)cc2)cc1
InChIInChI=1S/C70H84N2/c1-5-9-13-17-49-71(50-18-14-10-6-2)69-45-39-61(40-46-69)31-29-57-21-25-59(26-22-57)33-35-63-37-43-65-56-68-54-64(38-44-66(68)55-67(65)53-63)36-34-60-27-23-58(24-28-60)30-32-62-41-47-70(48-42-62)72(51-19-15-11-7-3)52-20-16-12-8-4/h21-48,53-56H,5-20,49-52H2,1-4H3
InChIKeyFQDHGTHYNFSDLK-UHFFFAOYSA-N
XLogP20.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.46
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The IUPAC name of 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline (CID 91012679) is 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(C=Cc2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(C=Cc7ccc(N(CCCCCC)CCCCCC)cc7)cc6)ccc5cc4c3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
The InChIKey is FQDHGTHYNFSDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84N2/c1-5-9-13-17-49-71(50-18-14-10-6-2)69-45-39-61(40-46-69)31-29-57-21-25-59(26-22-57)33-35-63-37-43-65-56-68-54-64(38-44-66(68)55-67(65)53-63)36-34-60-27-23-58(24-28-60)30-32-62-41-47-70(48-42-62)72(51-19-15-11-7-3)52-20-16-12-8-4/h21-48,53-56H,5-20,49-52H2,1-4H3.
What are the key properties of 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline?
4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline has a molecular weight of 953.46 g/mol, XLogP of 20.61, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[6-[2-[4-[2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline is sourced from PubChem (CID 91012679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).