1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine

C32H32N2 — CID 59047711

IUPAC1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine
SMILESCC(C)(C)c1ccccc1/N=C1C(=N\c2ccccc2C(C)(C)C)\c2cccc3cccc\1c23
InChIInChI=1S/C32H32N2/c1-31(2,3)24-17-7-9-19-26(24)33-29-22-15-11-13-21-14-12-16-23(28(21)22)30(29)34-27-20-10-8-18-25(27)32(4,5)6/h7-20H,1-6H3/b33-29-,34-30+
InChIKeyCSNWMWQXHNOEGM-HKQZHLORSA-N
MW444.62 g/mol
LogP8.69
Rot. Bonds2

About 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine

1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine (PubChem CID 59047711) has the molecular formula C32H32N2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine
PubChem CID59047711
Molecular FormulaC32H32N2
Molecular Weight444.62 g/mol
Exact Mass444.26
IUPAC Name1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine
SMILESCC(C)(C)c1ccccc1/N=C1C(=N\c2ccccc2C(C)(C)C)\c2cccc3cccc\1c23
InChIInChI=1S/C32H32N2/c1-31(2,3)24-17-7-9-19-26(24)33-29-22-15-11-13-21-14-12-16-23(28(21)22)30(29)34-27-20-10-8-18-25(27)32(4,5)6/h7-20H,1-6H3/b33-29-,34-30+
InChIKeyCSNWMWQXHNOEGM-HKQZHLORSA-N
XLogP8.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.69
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,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine (CID 59047711) is 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine is CC(C)(C)c1ccccc1/N=C1C(=N\c2ccccc2C(C)(C)C)\c2cccc3cccc\1c23.
What is the InChIKey of 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is CSNWMWQXHNOEGM-HKQZHLORSA-N. The full InChI is InChI=1S/C32H32N2/c1-31(2,3)24-17-7-9-19-26(24)33-29-22-15-11-13-21-14-12-16-23(28(21)22)30(29)34-27-20-10-8-18-25(27)32(4,5)6/h7-20H,1-6H3/b33-29-,34-30+.
What are the key properties of 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine?
1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 444.62 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-tert-butylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 59047711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).