N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine

C26H34N4 — CID 101219497

IUPACN,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine
SMILES[C-]#[N+]c1cc(C(C)(C)C)ccc1N(C)CCN(C)c1ccc(C(C)(C)C)cc1[N+]#[C-]
InChIInChI=1S/C26H34N4/c1-25(2,3)19-11-13-23(21(17-19)27-7)29(9)15-16-30(10)24-14-12-20(26(4,5)6)18-22(24)28-8/h11-14,17-18H,15-16H2,1-6,9-10H3
InChIKeyDFGHOQPRHHEYGJ-UHFFFAOYSA-N
MW402.59 g/mol
LogP6.96
Rot. Bonds5

About N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine

N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 101219497) has the molecular formula C26H34N4 and a molecular weight of 402.59 g/mol. Its IUPAC name is N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID101219497
Molecular FormulaC26H34N4
Molecular Weight402.59 g/mol
Exact Mass402.28
IUPAC NameN,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine
SMILES[C-]#[N+]c1cc(C(C)(C)C)ccc1N(C)CCN(C)c1ccc(C(C)(C)C)cc1[N+]#[C-]
InChIInChI=1S/C26H34N4/c1-25(2,3)19-11-13-23(21(17-19)27-7)29(9)15-16-30(10)24-14-12-20(26(4,5)6)18-22(24)28-8/h11-14,17-18H,15-16H2,1-6,9-10H3
InChIKeyDFGHOQPRHHEYGJ-UHFFFAOYSA-N
XLogP6.96
TPSA15.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine (CID 101219497) is N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine is [C-]#[N+]c1cc(C(C)(C)C)ccc1N(C)CCN(C)c1ccc(C(C)(C)C)cc1[N+]#[C-].
What is the InChIKey of N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is DFGHOQPRHHEYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4/c1-25(2,3)19-11-13-23(21(17-19)27-7)29(9)15-16-30(10)24-14-12-20(26(4,5)6)18-22(24)28-8/h11-14,17-18H,15-16H2,1-6,9-10H3.
What are the key properties of N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine?
N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 402.59 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-tert-butyl-2-isocyanophenyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 101219497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).