4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline

C44H52N2O2 — CID 72673158

IUPAC4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCCOc1c2ccc(C=Cc3ccc(N(C)C)cc3)cc2c(OCCCCC)c2cc(C=Cc3ccc(N(C)C)cc3)ccc12
InChIInChI=1S/C44H52N2O2/c1-7-9-11-29-47-43-39-27-21-35(15-13-33-17-23-37(24-18-33)45(3)4)31-41(39)44(48-30-12-10-8-2)42-32-36(22-28-40(42)43)16-14-34-19-25-38(26-20-34)46(5)6/h13-28,31-32H,7-12,29-30H2,1-6H3
InChIKeyIPHRMLNADYOUNK-UHFFFAOYSA-N
MW640.91 g/mol
LogP11.60
Rot. Bonds16

About 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline

4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 72673158) has the molecular formula C44H52N2O2 and a molecular weight of 640.91 g/mol. Its IUPAC name is 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID72673158
Molecular FormulaC44H52N2O2
Molecular Weight640.91 g/mol
Exact Mass640.40
IUPAC Name4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCCOc1c2ccc(C=Cc3ccc(N(C)C)cc3)cc2c(OCCCCC)c2cc(C=Cc3ccc(N(C)C)cc3)ccc12
InChIInChI=1S/C44H52N2O2/c1-7-9-11-29-47-43-39-27-21-35(15-13-33-17-23-37(24-18-33)45(3)4)31-41(39)44(48-30-12-10-8-2)42-32-36(22-28-40(42)43)16-14-34-19-25-38(26-20-34)46(5)6/h13-28,31-32H,7-12,29-30H2,1-6H3
InChIKeyIPHRMLNADYOUNK-UHFFFAOYSA-N
XLogP11.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline (CID 72673158) is 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline is CCCCCOc1c2ccc(C=Cc3ccc(N(C)C)cc3)cc2c(OCCCCC)c2cc(C=Cc3ccc(N(C)C)cc3)ccc12.
What is the InChIKey of 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is IPHRMLNADYOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O2/c1-7-9-11-29-47-43-39-27-21-35(15-13-33-17-23-37(24-18-33)45(3)4)31-41(39)44(48-30-12-10-8-2)42-32-36(22-28-40(42)43)16-14-34-19-25-38(26-20-34)46(5)6/h13-28,31-32H,7-12,29-30H2,1-6H3.
What are the key properties of 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 640.91 g/mol, XLogP of 11.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[2-[4-(dimethylamino)phenyl]ethenyl]-9,10-dipentoxyanthracen-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 72673158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).