1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

C32H26F6N2 — CID 90086017

IUPAC1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23
InChIInChI=1S/C32H26F6N2/c1-17(2)23-10-7-11-24(18(3)4)28(23)40-30-26-13-6-9-19-8-5-12-25(27(19)26)29(30)39-22-15-20(31(33,34)35)14-21(16-22)32(36,37)38/h5-18H,1-4H3/b39-29+,40-30+
InChIKeyRMRWWNDUPQUUFI-NXRKLTDKSA-N
MW552.56 g/mol
LogP10.38
Rot. Bonds4

About 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 90086017) has the molecular formula C32H26F6N2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
PubChem CID90086017
Molecular FormulaC32H26F6N2
Molecular Weight552.56 g/mol
Exact Mass552.20
IUPAC Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23
InChIInChI=1S/C32H26F6N2/c1-17(2)23-10-7-11-24(18(3)4)28(23)40-30-26-13-6-9-19-8-5-12-25(27(19)26)29(30)39-22-15-20(31(33,34)35)14-21(16-22)32(36,37)38/h5-18H,1-4H3/b39-29+,40-30+
InChIKeyRMRWWNDUPQUUFI-NXRKLTDKSA-N
XLogP10.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (CID 90086017) is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The InChIKey is RMRWWNDUPQUUFI-NXRKLTDKSA-N. The full InChI is InChI=1S/C32H26F6N2/c1-17(2)23-10-7-11-24(18(3)4)28(23)40-30-26-13-6-9-19-8-5-12-25(27(19)26)29(30)39-22-15-20(31(33,34)35)14-21(16-22)32(36,37)38/h5-18H,1-4H3/b39-29+,40-30+.
What are the key properties of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 552.56 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 90086017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).