2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole

C28H30N4 — CID 139299188

IUPAC2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
SMILESCC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1
InChIInChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXYHFSNKRPPSLFJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.52
Rot. Bonds3

About 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole

2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole (PubChem CID 139299188) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
PubChem CID139299188
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
SMILESCC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1
InChIInChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXYHFSNKRPPSLFJ-UHFFFAOYSA-N
XLogP6.52
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The IUPAC name of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole (CID 139299188) is 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole is CC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1.
What is the InChIKey of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The InChIKey is XYHFSNKRPPSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole has a molecular weight of 422.58 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole is sourced from PubChem (CID 139299188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).