2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C32H23N3O2 — CID 53372102

IUPAC2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H23N3O2/c1-35(17-26-21-10-4-2-8-19(21)16-20-9-3-5-11-22(20)26)18-28-33-27-15-14-25-29(30(27)34-28)32(37)24-13-7-6-12-23(24)31(25)36/h2-16H,17-18H2,1H3,(H,33,34)
InChIKeyYIGJCESLIKJESA-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.28
Rot. Bonds4

About 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53372102) has the molecular formula C32H23N3O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53372102
Molecular FormulaC32H23N3O2
Molecular Weight481.56 g/mol
Exact Mass481.18
IUPAC Name2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H23N3O2/c1-35(17-26-21-10-4-2-8-19(21)16-20-9-3-5-11-22(20)26)18-28-33-27-15-14-25-29(30(27)34-28)32(37)24-13-7-6-12-23(24)31(25)36/h2-16H,17-18H2,1H3,(H,33,34)
InChIKeyYIGJCESLIKJESA-UHFFFAOYSA-N
XLogP6.28
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53372102) is 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is YIGJCESLIKJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O2/c1-35(17-26-21-10-4-2-8-19(21)16-20-9-3-5-11-22(20)26)18-28-33-27-15-14-25-29(30(27)34-28)32(37)24-13-7-6-12-23(24)31(25)36/h2-16H,17-18H2,1H3,(H,33,34).
What are the key properties of 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 481.56 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[anthracen-9-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53372102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).