ethane;tris(4-methyl-N,N-diphenylaniline)

C69H87N3 — CID 159159918

IUPACethane;tris(4-methyl-N,N-diphenylaniline)
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C19H17N.6C2H6/c3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-2/h3*2-15H,1H3;6*1-2H3
InChIKeyKKIYPJORYWWXBI-UHFFFAOYSA-N
MW958.48 g/mol
LogP22.55
Rot. Bonds9

About ethane;tris(4-methyl-N,N-diphenylaniline)

ethane;tris(4-methyl-N,N-diphenylaniline) (PubChem CID 159159918) has the molecular formula C69H87N3 and a molecular weight of 958.48 g/mol. Its IUPAC name is ethane;tris(4-methyl-N,N-diphenylaniline).

Molecular Properties

Compound Nameethane;tris(4-methyl-N,N-diphenylaniline)
PubChem CID159159918
Molecular FormulaC69H87N3
Molecular Weight958.48 g/mol
Exact Mass957.69
IUPAC Nameethane;tris(4-methyl-N,N-diphenylaniline)
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C19H17N.6C2H6/c3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-2/h3*2-15H,1H3;6*1-2H3
InChIKeyKKIYPJORYWWXBI-UHFFFAOYSA-N
XLogP22.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.48
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;tris(4-methyl-N,N-diphenylaniline)?
The IUPAC name of ethane;tris(4-methyl-N,N-diphenylaniline) (CID 159159918) is ethane;tris(4-methyl-N,N-diphenylaniline).
What is the SMILES notation for ethane;tris(4-methyl-N,N-diphenylaniline)?
The canonical SMILES for ethane;tris(4-methyl-N,N-diphenylaniline) is CC.CC.CC.CC.CC.CC.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;tris(4-methyl-N,N-diphenylaniline)?
The InChIKey is KKIYPJORYWWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17N.6C2H6/c3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;6*1-2/h3*2-15H,1H3;6*1-2H3.
What are the key properties of ethane;tris(4-methyl-N,N-diphenylaniline)?
ethane;tris(4-methyl-N,N-diphenylaniline) has a molecular weight of 958.48 g/mol, XLogP of 22.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(4-methyl-N,N-diphenylaniline) is sourced from PubChem (CID 159159918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).