2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione

C33H26N4O2 — CID 90161250

IUPAC2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione
SMILESCc1nc2c(n1CCc1cccc3ccccc13)C(=O)c1c(ncn1CCc1cccc3ccccc13)C2=O
InChIInChI=1S/C33H26N4O2/c1-21-35-29-31(37(21)19-17-25-13-7-11-23-9-3-5-15-27(23)25)33(39)30-28(32(29)38)34-20-36(30)18-16-24-12-6-10-22-8-2-4-14-26(22)24/h2-15,20H,16-19H2,1H3
InChIKeyMBTMQCINRFLHSR-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.96
Rot. Bonds6

About 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione

2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione (PubChem CID 90161250) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione.

Molecular Properties

Compound Name2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione
PubChem CID90161250
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione
SMILESCc1nc2c(n1CCc1cccc3ccccc13)C(=O)c1c(ncn1CCc1cccc3ccccc13)C2=O
InChIInChI=1S/C33H26N4O2/c1-21-35-29-31(37(21)19-17-25-13-7-11-23-9-3-5-15-27(23)25)33(39)30-28(32(29)38)34-20-36(30)18-16-24-12-6-10-22-8-2-4-14-26(22)24/h2-15,20H,16-19H2,1H3
InChIKeyMBTMQCINRFLHSR-UHFFFAOYSA-N
XLogP5.96
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione?
The IUPAC name of 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione (CID 90161250) is 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione.
What is the SMILES notation for 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione?
The canonical SMILES for 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione is Cc1nc2c(n1CCc1cccc3ccccc13)C(=O)c1c(ncn1CCc1cccc3ccccc13)C2=O.
What is the InChIKey of 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione?
The InChIKey is MBTMQCINRFLHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-21-35-29-31(37(21)19-17-25-13-7-11-23-9-3-5-15-27(23)25)33(39)30-28(32(29)38)34-20-36(30)18-16-24-12-6-10-22-8-2-4-14-26(22)24/h2-15,20H,16-19H2,1H3.
What are the key properties of 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione?
2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione has a molecular weight of 510.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,7-bis(2-naphthalen-1-ylethyl)imidazo[4,5-f]benzimidazole-4,8-dione is sourced from PubChem (CID 90161250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).