7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide

C37H40N2 — CID 56649840

IUPAC7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C37H40N2/c1-22(2)27-15-11-16-28(23(3)4)34(27)38-21-39(35-29(24(5)6)17-12-18-30(35)25(7)8)37-32-20-10-14-26-13-9-19-31(33(26)32)36(37)38/h9-20,22-25H,1-8H3
InChIKeyOHBGQMUIUDWFHJ-UHFFFAOYSA-N
MW512.74 g/mol
LogP9.85
Rot. Bonds6

About 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide

7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide (PubChem CID 56649840) has the molecular formula C37H40N2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide.

Molecular Properties

Compound Name7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide
PubChem CID56649840
Molecular FormulaC37H40N2
Molecular Weight512.74 g/mol
Exact Mass512.32
IUPAC Name7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C37H40N2/c1-22(2)27-15-11-16-28(23(3)4)34(27)38-21-39(35-29(24(5)6)17-12-18-30(35)25(7)8)37-32-20-10-14-26-13-9-19-31(33(26)32)36(37)38/h9-20,22-25H,1-8H3
InChIKeyOHBGQMUIUDWFHJ-UHFFFAOYSA-N
XLogP9.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide?
The IUPAC name of 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide (CID 56649840) is 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide.
What is the SMILES notation for 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide?
The canonical SMILES for 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide?
The InChIKey is OHBGQMUIUDWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2/c1-22(2)27-15-11-16-28(23(3)4)34(27)38-21-39(35-29(24(5)6)17-12-18-30(35)25(7)8)37-32-20-10-14-26-13-9-19-31(33(26)32)36(37)38/h9-20,22-25H,1-8H3.
What are the key properties of 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide?
7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide has a molecular weight of 512.74 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[2,6-di(propan-2-yl)phenyl]-8H-acenaphthyleno[1,2-d]imidazol-9-ium-8-ide is sourced from PubChem (CID 56649840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).