3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline

C31H36N2 — CID 129305053

IUPAC3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
SMILESC=CC1(C)c2cc(C(C)(C)C)ccc2N2c3ccccc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C31H36N2/c1-9-31(8)23-20-22(29(3,4)5)18-19-25(23)33-27-17-13-12-16-26(27)32(28(33)30(31,6)7)24-15-11-10-14-21(24)2/h9-20,28H,1H2,2-8H3
InChIKeyPTNIMLXOHLJNHA-UHFFFAOYSA-N
MW436.64 g/mol
LogP8.39
Rot. Bonds2

About 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline

3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline (PubChem CID 129305053) has the molecular formula C31H36N2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline.

Molecular Properties

Compound Name3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
PubChem CID129305053
Molecular FormulaC31H36N2
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
SMILESC=CC1(C)c2cc(C(C)(C)C)ccc2N2c3ccccc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C31H36N2/c1-9-31(8)23-20-22(29(3,4)5)18-19-25(23)33-27-17-13-12-16-26(27)32(28(33)30(31,6)7)24-15-11-10-14-21(24)2/h9-20,28H,1H2,2-8H3
InChIKeyPTNIMLXOHLJNHA-UHFFFAOYSA-N
XLogP8.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline?
The IUPAC name of 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline (CID 129305053) is 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline.
What is the SMILES notation for 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline?
The canonical SMILES for 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline is C=CC1(C)c2cc(C(C)(C)C)ccc2N2c3ccccc3N(c3ccccc3C)C2C1(C)C.
What is the InChIKey of 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline?
The InChIKey is PTNIMLXOHLJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2/c1-9-31(8)23-20-22(29(3,4)5)18-19-25(23)33-27-17-13-12-16-26(27)32(28(33)30(31,6)7)24-15-11-10-14-21(24)2/h9-20,28H,1H2,2-8H3.
What are the key properties of 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline?
3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline has a molecular weight of 436.64 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline is sourced from PubChem (CID 129305053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).