3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione

C56H44N2O2 — CID 163664689

IUPAC3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione
SMILESCC1(C)c2ccccc2N(c2ccc(C3=CCC4C(=O)c5cc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)ccc5C(=O)C4=C3)cc2)c2ccccc21
InChIInChI=1S/C56H44N2O2/c1-55(2)45-13-5-9-17-49(45)57(50-18-10-6-14-46(50)55)39-27-21-35(22-28-39)37-25-31-41-43(33-37)53(59)42-32-26-38(34-44(42)54(41)60)36-23-29-40(30-24-36)58-51-19-11-7-15-47(51)56(3,4)48-16-8-12-20-52(48)58/h5-31,33-34,42H,32H2,1-4H3
InChIKeyIXJNDIAZZOUVHP-UHFFFAOYSA-N
MW776.98 g/mol
LogP13.98
Rot. Bonds4

About 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione

3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione (PubChem CID 163664689) has the molecular formula C56H44N2O2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione
PubChem CID163664689
Molecular FormulaC56H44N2O2
Molecular Weight776.98 g/mol
Exact Mass776.34
IUPAC Name3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione
SMILESCC1(C)c2ccccc2N(c2ccc(C3=CCC4C(=O)c5cc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)ccc5C(=O)C4=C3)cc2)c2ccccc21
InChIInChI=1S/C56H44N2O2/c1-55(2)45-13-5-9-17-49(45)57(50-18-10-6-14-46(50)55)39-27-21-35(22-28-39)37-25-31-41-43(33-37)53(59)42-32-26-38(34-44(42)54(41)60)36-23-29-40(30-24-36)58-51-19-11-7-15-47(51)56(3,4)48-16-8-12-20-52(48)58/h5-31,33-34,42H,32H2,1-4H3
InChIKeyIXJNDIAZZOUVHP-UHFFFAOYSA-N
XLogP13.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione (CID 163664689) is 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione is CC1(C)c2ccccc2N(c2ccc(C3=CCC4C(=O)c5cc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)ccc5C(=O)C4=C3)cc2)c2ccccc21.
What is the InChIKey of 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione?
The InChIKey is IXJNDIAZZOUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2O2/c1-55(2)45-13-5-9-17-49(45)57(50-18-10-6-14-46(50)55)39-27-21-35(22-28-39)37-25-31-41-43(33-37)53(59)42-32-26-38(34-44(42)54(41)60)36-23-29-40(30-24-36)58-51-19-11-7-15-47(51)56(3,4)48-16-8-12-20-52(48)58/h5-31,33-34,42H,32H2,1-4H3.
What are the key properties of 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione?
3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione has a molecular weight of 776.98 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 163664689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).