1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione

C46H44N4O2 — CID 25054151

IUPAC1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3c2C(=O)c2c(-c4ccc(N(C)C)cc4)ccc(-c4ccc(N(C)C)cc4)c2C3=O)cc1
InChIInChI=1S/C46H44N4O2/c1-47(2)33-17-9-29(10-18-33)37-25-26-38(30-11-19-34(20-12-30)48(3)4)42-41(37)45(51)43-39(31-13-21-35(22-14-31)49(5)6)27-28-40(44(43)46(42)52)32-15-23-36(24-16-32)50(7)8/h9-28H,1-8H3
InChIKeyXTQMUIZWNOGYAY-UHFFFAOYSA-N
MW684.88 g/mol
LogP9.39
Rot. Bonds8

About 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione

1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione (PubChem CID 25054151) has the molecular formula C46H44N4O2 and a molecular weight of 684.88 g/mol. Its IUPAC name is 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
PubChem CID25054151
Molecular FormulaC46H44N4O2
Molecular Weight684.88 g/mol
Exact Mass684.35
IUPAC Name1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3c2C(=O)c2c(-c4ccc(N(C)C)cc4)ccc(-c4ccc(N(C)C)cc4)c2C3=O)cc1
InChIInChI=1S/C46H44N4O2/c1-47(2)33-17-9-29(10-18-33)37-25-26-38(30-11-19-34(20-12-30)48(3)4)42-41(37)45(51)43-39(31-13-21-35(22-14-31)49(5)6)27-28-40(44(43)46(42)52)32-15-23-36(24-16-32)50(7)8/h9-28H,1-8H3
InChIKeyXTQMUIZWNOGYAY-UHFFFAOYSA-N
XLogP9.39
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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6-[4-(dimethylamino)phenyl]-1H-pyridin-2-one
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4-(2-fluoro-4-methylphenyl)-N,N-dimethylaniline
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CID 23539019
4-[4-(dimethylamino)phenyl]-N,N-dimethylbenzamide
CID 110487766
3-[4-(dimethylamino)phenyl]-4-fluorobenzaldehyde
CID 39232113
2,7-bis[[4-(dimethylamino)phenyl]diazenyl]fluoren-9-one
CID 102448148
3-[4-(dimethylamino)phenyl]-4-fluoroaniline
CID 104781143
2-[4-(dimethylamino)phenyl]-5-fluorobenzoic acid
CID 39232563

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione (CID 25054151) is 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione is CN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3c2C(=O)c2c(-c4ccc(N(C)C)cc4)ccc(-c4ccc(N(C)C)cc4)c2C3=O)cc1.
What is the InChIKey of 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione?
The InChIKey is XTQMUIZWNOGYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O2/c1-47(2)33-17-9-29(10-18-33)37-25-26-38(30-11-19-34(20-12-30)48(3)4)42-41(37)45(51)43-39(31-13-21-35(22-14-31)49(5)6)27-28-40(44(43)46(42)52)32-15-23-36(24-16-32)50(7)8/h9-28H,1-8H3.
What are the key properties of 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione?
1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione has a molecular weight of 684.88 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrakis[4-(dimethylamino)phenyl]anthracene-9,10-dione is sourced from PubChem (CID 25054151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).