1,2-bis(N-phenylanilino)anthracene-9,10-dione

C38H26N2O2 — CID 69031965

IUPAC1,2-bis(N-phenylanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(N(c1ccccc1)c1ccccc1)c2N(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H26N2O2/c41-37-31-23-13-14-24-32(31)38(42)35-33(37)25-26-34(39(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36(35)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-26H
InChIKeyKMFTVAUZRXKNLJ-UHFFFAOYSA-N
MW542.64 g/mol
LogP9.40
Rot. Bonds6

About 1,2-bis(N-phenylanilino)anthracene-9,10-dione

1,2-bis(N-phenylanilino)anthracene-9,10-dione (PubChem CID 69031965) has the molecular formula C38H26N2O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1,2-bis(N-phenylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,2-bis(N-phenylanilino)anthracene-9,10-dione
PubChem CID69031965
Molecular FormulaC38H26N2O2
Molecular Weight542.64 g/mol
Exact Mass542.20
IUPAC Name1,2-bis(N-phenylanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(N(c1ccccc1)c1ccccc1)c2N(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H26N2O2/c41-37-31-23-13-14-24-32(31)38(42)35-33(37)25-26-34(39(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36(35)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-26H
InChIKeyKMFTVAUZRXKNLJ-UHFFFAOYSA-N
XLogP9.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(4-tert-butylphenyl)anilino)-1-hydroxyanthracene-9,10-dione
CID 3323542
1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
CID 155920076
4-(N-(4-phenylphenyl)anilino)fluoren-9-one
CID 146540177
1,4-bis(N-methylanilino)anthracene-9,10-dione
CID 101406322
3-hydroxy-1-(N-(4-methylphenyl)anilino)anthracene-9,10-dione
CID 139799911
3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine
CID 121401513
1,4-bis(N-butylanilino)anthracene-9,10-dione
CID 71392978
4-ethenyl-1-N,1-N,2-N,2-N,3-pentakis-phenylbenzene-1,2-diamine
CID 141299156
1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione
CID 70554930
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(N-phenylanilino)anthracene-9,10-dione?
The IUPAC name of 1,2-bis(N-phenylanilino)anthracene-9,10-dione (CID 69031965) is 1,2-bis(N-phenylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,2-bis(N-phenylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,2-bis(N-phenylanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1ccc(N(c1ccccc1)c1ccccc1)c2N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-bis(N-phenylanilino)anthracene-9,10-dione?
The InChIKey is KMFTVAUZRXKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O2/c41-37-31-23-13-14-24-32(31)38(42)35-33(37)25-26-34(39(27-15-5-1-6-16-27)28-17-7-2-8-18-28)36(35)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-26H.
What are the key properties of 1,2-bis(N-phenylanilino)anthracene-9,10-dione?
1,2-bis(N-phenylanilino)anthracene-9,10-dione has a molecular weight of 542.64 g/mol, XLogP of 9.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(N-phenylanilino)anthracene-9,10-dione is sourced from PubChem (CID 69031965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).