2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C36H20N4O2 — CID 155810636

IUPAC2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc21
InChIInChI=1S/C36H20N4O2/c41-33-25-11-5-6-12-26(25)34(42)29-27(33)17-18-28-32(29)40-35(37-28)19-13-15-20(16-14-19)36-38-30-23-9-3-1-7-21(23)22-8-2-4-10-24(22)31(30)39-36/h1-18H,(H,37,40)(H,38,39)
InChIKeyZEFQYOSSRRRIMZ-UHFFFAOYSA-N
MW540.58 g/mol
LogP7.86
Rot. Bonds2

About 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 155810636) has the molecular formula C36H20N4O2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID155810636
Molecular FormulaC36H20N4O2
Molecular Weight540.58 g/mol
Exact Mass540.16
IUPAC Name2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc21
InChIInChI=1S/C36H20N4O2/c41-33-25-11-5-6-12-26(25)34(42)29-27(33)17-18-28-32(29)40-35(37-28)19-13-15-20(16-14-19)36-38-30-23-9-3-1-7-21(23)22-8-2-4-10-24(22)31(30)39-36/h1-18H,(H,37,40)(H,38,39)
InChIKeyZEFQYOSSRRRIMZ-UHFFFAOYSA-N
XLogP7.86
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 155810636) is 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc21.
What is the InChIKey of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is ZEFQYOSSRRRIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O2/c41-33-25-11-5-6-12-26(25)34(42)29-27(33)17-18-28-32(29)40-35(37-28)19-13-15-20(16-14-19)36-38-30-23-9-3-1-7-21(23)22-8-2-4-10-24(22)31(30)39-36/h1-18H,(H,37,40)(H,38,39).
What are the key properties of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 540.58 g/mol, XLogP of 7.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 155810636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).