2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine

C28H40N2 — CID 608871

IUPAC2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H40N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3/b29-21+,30-22+
InChIKeyYUFQUBWPYIPRHZ-VFIVCBTMSA-N
MW404.64 g/mol
LogP9.07
Rot. Bonds7

About 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine (PubChem CID 608871) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
PubChem CID608871
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H40N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3/b29-21+,30-22+
InChIKeyYUFQUBWPYIPRHZ-VFIVCBTMSA-N
XLogP9.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 59.07
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 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine (CID 608871) is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The InChIKey is YUFQUBWPYIPRHZ-VFIVCBTMSA-N. The full InChI is InChI=1S/C28H40N2/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8/h11-20H,1-10H3/b29-21+,30-22+.
What are the key properties of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine has a molecular weight of 404.64 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 608871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).