6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene

C28H40N2 — CID 144642796

IUPAC6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
SMILESCC.CC.CC(C)(C)c1cc2ccccc2c2nc3ccccc3n12.CC=CCC
InChIInChI=1S/C19H18N2.C5H10.2C2H6/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-3-5-4-2;2*1-2/h4-12H,1-3H3;3,5H,4H2,1-2H3;2*1-2H3
InChIKeyALDPBXMRHVBPHF-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.96
Rot. Bonds1

About 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene

6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene (PubChem CID 144642796) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene.

Molecular Properties

Compound Name6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
PubChem CID144642796
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
SMILESCC.CC.CC(C)(C)c1cc2ccccc2c2nc3ccccc3n12.CC=CCC
InChIInChI=1S/C19H18N2.C5H10.2C2H6/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-3-5-4-2;2*1-2/h4-12H,1-3H3;3,5H,4H2,1-2H3;2*1-2H3
InChIKeyALDPBXMRHVBPHF-UHFFFAOYSA-N
XLogP8.96
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;pent-2-ene
CID 144782045
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484
2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline
CID 71180002
3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
CID 140687846
3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane
CID 144631358
benzimidazolo[2,1-a]isoquinoline;ethane
CID 156745272
11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 146426414
6-(3-methylphenyl)benzimidazolo[2,1-a]isoquinoline
CID 138980951
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
CID 134336951

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene?
The IUPAC name of 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene (CID 144642796) is 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene.
What is the SMILES notation for 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene?
The canonical SMILES for 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene is CC.CC.CC(C)(C)c1cc2ccccc2c2nc3ccccc3n12.CC=CCC.
What is the InChIKey of 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene?
The InChIKey is ALDPBXMRHVBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2.C5H10.2C2H6/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-3-5-4-2;2*1-2/h4-12H,1-3H3;3,5H,4H2,1-2H3;2*1-2H3.
What are the key properties of 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene?
6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene has a molecular weight of 404.64 g/mol, XLogP of 8.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene is sourced from PubChem (CID 144642796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).