1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

C30H27ClN2 — CID 90084908

IUPAC1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(Cl)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C30H27ClN2/c1-18(2)23-10-7-11-24(19(3)4)28(23)33-30-26-13-6-9-20-8-5-12-25(27(20)26)29(30)32-22-16-14-21(31)15-17-22/h5-19H,1-4H3/b32-29+,33-30+
InChIKeyKSZYYVMWQQTMLY-AMUWBTNVSA-N
MW451.01 g/mol
LogP9.00
Rot. Bonds4

About 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 90084908) has the molecular formula C30H27ClN2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
PubChem CID90084908
Molecular FormulaC30H27ClN2
Molecular Weight451.01 g/mol
Exact Mass450.19
IUPAC Name1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(Cl)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C30H27ClN2/c1-18(2)23-10-7-11-24(19(3)4)28(23)33-30-26-13-6-9-20-8-5-12-25(27(20)26)29(30)32-22-16-14-21(31)15-17-22/h5-19H,1-4H3/b32-29+,33-30+
InChIKeyKSZYYVMWQQTMLY-AMUWBTNVSA-N
XLogP9.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 59.00
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-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (CID 90084908) is 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(Cl)cc2)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
The InChIKey is KSZYYVMWQQTMLY-AMUWBTNVSA-N. The full InChI is InChI=1S/C30H27ClN2/c1-18(2)23-10-7-11-24(19(3)4)28(23)33-30-26-13-6-9-20-8-5-12-25(27(20)26)29(30)32-22-16-14-21(31)15-17-22/h5-19H,1-4H3/b32-29+,33-30+.
What are the key properties of 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?
1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 451.01 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 90084908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).