5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline

C40H36N2O — CID 134492192

IUPAC5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline
SMILESC=CC1(CC)c2ccccc2N2c3ccccc3N(c3ccc4oc5ccccc5c4c3-c3ccccc3)C2C1(C)CC
InChIInChI=1S/C40H36N2O/c1-5-39(4)38-41(30-21-13-12-20-29(30)40(39,6-2)7-3)31-22-14-15-23-32(31)42(38)33-25-26-35-37(28-19-11-16-24-34(28)43-35)36(33)27-17-9-8-10-18-27/h6,8-26,38H,2,5,7H2,1,3-4H3
InChIKeyJLMCUQWDHZDYKO-UHFFFAOYSA-N
MW560.74 g/mol
LogP11.13
Rot. Bonds5

About 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline

5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline (PubChem CID 134492192) has the molecular formula C40H36N2O and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline.

Molecular Properties

Compound Name5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline
PubChem CID134492192
Molecular FormulaC40H36N2O
Molecular Weight560.74 g/mol
Exact Mass560.28
IUPAC Name5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline
SMILESC=CC1(CC)c2ccccc2N2c3ccccc3N(c3ccc4oc5ccccc5c4c3-c3ccccc3)C2C1(C)CC
InChIInChI=1S/C40H36N2O/c1-5-39(4)38-41(30-21-13-12-20-29(30)40(39,6-2)7-3)31-22-14-15-23-32(31)42(38)33-25-26-35-37(28-19-11-16-24-34(28)43-35)36(33)27-17-9-8-10-18-27/h6,8-26,38H,2,5,7H2,1,3-4H3
InChIKeyJLMCUQWDHZDYKO-UHFFFAOYSA-N
XLogP11.13
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline?
The IUPAC name of 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline (CID 134492192) is 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline.
What is the SMILES notation for 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline?
The canonical SMILES for 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline is C=CC1(CC)c2ccccc2N2c3ccccc3N(c3ccc4oc5ccccc5c4c3-c3ccccc3)C2C1(C)CC.
What is the InChIKey of 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline?
The InChIKey is JLMCUQWDHZDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O/c1-5-39(4)38-41(30-21-13-12-20-29(30)40(39,6-2)7-3)31-22-14-15-23-32(31)42(38)33-25-26-35-37(28-19-11-16-24-34(28)43-35)36(33)27-17-9-8-10-18-27/h6,8-26,38H,2,5,7H2,1,3-4H3.
What are the key properties of 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline?
5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline has a molecular weight of 560.74 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-5,6-diethyl-6-methyl-7-(1-phenyldibenzofuran-2-yl)-6aH-benzimidazolo[1,2-a]quinoline is sourced from PubChem (CID 134492192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).