bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide

C48H72N4O2S — CID 166682313

IUPACbis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide
SMILESCC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.CC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.O=S=O
InChIInChI=1S/2C24H36N2.O2S/c2*1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8;1-3-2/h2*9-16H,25-26H2,1-8H3;
InChIKeyQDMOIMPJMYBATG-UHFFFAOYSA-N
MW769.20 g/mol
LogP13.35
Rot. Bonds10

About bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide

bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide (PubChem CID 166682313) has the molecular formula C48H72N4O2S and a molecular weight of 769.20 g/mol. Its IUPAC name is bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide.

Molecular Properties

Compound Namebis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide
PubChem CID166682313
Molecular FormulaC48H72N4O2S
Molecular Weight769.20 g/mol
Exact Mass768.54
IUPAC Namebis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide
SMILESCC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.CC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.O=S=O
InChIInChI=1S/2C24H36N2.O2S/c2*1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8;1-3-2/h2*9-16H,25-26H2,1-8H3;
InChIKeyQDMOIMPJMYBATG-UHFFFAOYSA-N
XLogP13.35
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.20
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide?
The IUPAC name of bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide (CID 166682313) is bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide.
What is the SMILES notation for bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide?
The canonical SMILES for bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide is CC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.CC(C)c1cc(-c2cc(C(C)C)c(N)c(C(C)C)c2)cc(C(C)C)c1N.O=S=O.
What is the InChIKey of bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide?
The InChIKey is QDMOIMPJMYBATG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H36N2.O2S/c2*1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8;1-3-2/h2*9-16H,25-26H2,1-8H3;.
What are the key properties of bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide?
bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide has a molecular weight of 769.20 g/mol, XLogP of 13.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide is sourced from PubChem (CID 166682313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).