1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione

C42H36N4O2 — CID 154150456

IUPAC1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
SMILESO=C1c2c(NCc3ccccc3)ccc(NCc3ccccc3)c2C(=O)c2c(NCc3ccccc3)ccc(NCc3ccccc3)c21
InChIInChI=1S/C42H36N4O2/c47-41-37-33(43-25-29-13-5-1-6-14-29)21-22-34(44-26-30-15-7-2-8-16-30)38(37)42(48)40-36(46-28-32-19-11-4-12-20-32)24-23-35(39(40)41)45-27-31-17-9-3-10-18-31/h1-24,43-46H,25-28H2
InChIKeyRRRLMGIVGBCFAN-UHFFFAOYSA-N
MW628.78 g/mol
LogP8.91
Rot. Bonds12

About 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione

1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione (PubChem CID 154150456) has the molecular formula C42H36N4O2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
PubChem CID154150456
Molecular FormulaC42H36N4O2
Molecular Weight628.78 g/mol
Exact Mass628.28
IUPAC Name1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
SMILESO=C1c2c(NCc3ccccc3)ccc(NCc3ccccc3)c2C(=O)c2c(NCc3ccccc3)ccc(NCc3ccccc3)c21
InChIInChI=1S/C42H36N4O2/c47-41-37-33(43-25-29-13-5-1-6-14-29)21-22-34(44-26-30-15-7-2-8-16-30)38(37)42(48)40-36(46-28-32-19-11-4-12-20-32)24-23-35(39(40)41)45-27-31-17-9-3-10-18-31/h1-24,43-46H,25-28H2
InChIKeyRRRLMGIVGBCFAN-UHFFFAOYSA-N
XLogP8.91
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-(benzylamino)-4-phenylmethoxyanthracene-9,10-dione
CID 78210307
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
N-benzyl-1-[2-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 101348393
1-[2-(benzylamino)naphthalen-1-yl]naphthalene-2-carboxylic acid
CID 58470814
[1-amino-4-(benzylamino)-9,10-dioxoanthracen-2-yl] thiohypofluorite
CID 54379227
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
2-(benzylamino)cyclohepta-2,4,6-triene-1-thione
CID 767429
4-(benzylamino)benzene-1,3-diol
CID 21321415

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione (CID 154150456) is 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione is O=C1c2c(NCc3ccccc3)ccc(NCc3ccccc3)c2C(=O)c2c(NCc3ccccc3)ccc(NCc3ccccc3)c21.
What is the InChIKey of 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione?
The InChIKey is RRRLMGIVGBCFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4O2/c47-41-37-33(43-25-29-13-5-1-6-14-29)21-22-34(44-26-30-15-7-2-8-16-30)38(37)42(48)40-36(46-28-32-19-11-4-12-20-32)24-23-35(39(40)41)45-27-31-17-9-3-10-18-31/h1-24,43-46H,25-28H2.
What are the key properties of 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione?
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione has a molecular weight of 628.78 g/mol, XLogP of 8.91, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione is sourced from PubChem (CID 154150456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).