2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline

C32H40N2 — CID 123805903

IUPAC2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
SMILESCCC1C2N(c3ccccc3C)c3ccccc3N2c2cc(C(C)(C)C)ccc2C1(CC)CC
InChIInChI=1S/C32H40N2/c1-8-24-30-33(26-16-12-11-15-22(26)4)27-17-13-14-18-28(27)34(30)29-21-23(31(5,6)7)19-20-25(29)32(24,9-2)10-3/h11-21,24,30H,8-10H2,1-7H3
InChIKeyQXAPHVMTCZCXBC-UHFFFAOYSA-N
MW452.69 g/mol
LogP9.01
Rot. Bonds4

About 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline

2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline (PubChem CID 123805903) has the molecular formula C32H40N2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline.

Molecular Properties

Compound Name2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
PubChem CID123805903
Molecular FormulaC32H40N2
Molecular Weight452.69 g/mol
Exact Mass452.32
IUPAC Name2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
SMILESCCC1C2N(c3ccccc3C)c3ccccc3N2c2cc(C(C)(C)C)ccc2C1(CC)CC
InChIInChI=1S/C32H40N2/c1-8-24-30-33(26-16-12-11-15-22(26)4)27-17-13-14-18-28(27)34(30)29-21-23(31(5,6)7)19-20-25(29)32(24,9-2)10-3/h11-21,24,30H,8-10H2,1-7H3
InChIKeyQXAPHVMTCZCXBC-UHFFFAOYSA-N
XLogP9.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline with MolForge

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Related Compounds

5-tert-butyl-8,8,9-triethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123961615
4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
CID 129304962
3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
CID 129305053
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 129305054
CID 148507706
CID 148507706
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
2-tert-butyl-9,9-bis(2-methylphenyl)-10-(4-phenylphenyl)acridine;1-methyl-4-phenylbenzene
CID 176670386
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole
CID 146480340
10,10-dimethyl-8-(2-methylphenyl)-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 137410547
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The IUPAC name of 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline (CID 123805903) is 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline.
What is the SMILES notation for 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The canonical SMILES for 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline is CCC1C2N(c3ccccc3C)c3ccccc3N2c2cc(C(C)(C)C)ccc2C1(CC)CC.
What is the InChIKey of 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
The InChIKey is QXAPHVMTCZCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2/c1-8-24-30-33(26-16-12-11-15-22(26)4)27-17-13-14-18-28(27)34(30)29-21-23(31(5,6)7)19-20-25(29)32(24,9-2)10-3/h11-21,24,30H,8-10H2,1-7H3.
What are the key properties of 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline?
2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline has a molecular weight of 452.69 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline is sourced from PubChem (CID 123805903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).