4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane

C42H47N3 — CID 145125987

IUPAC4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
SMILESCC.CC.CC.c1ccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N3.3C2H6/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;3*1-2/h1-28,37H;3*1-2H3
InChIKeyZNKONQMOXRFXMJ-UHFFFAOYSA-N
MW593.86 g/mol
LogP13.45
Rot. Bonds8

About 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane

4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane (PubChem CID 145125987) has the molecular formula C42H47N3 and a molecular weight of 593.86 g/mol. Its IUPAC name is 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane.

Molecular Properties

Compound Name4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
PubChem CID145125987
Molecular FormulaC42H47N3
Molecular Weight593.86 g/mol
Exact Mass593.38
IUPAC Name4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
SMILESCC.CC.CC.c1ccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N3.3C2H6/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;3*1-2/h1-28,37H;3*1-2H3
InChIKeyZNKONQMOXRFXMJ-UHFFFAOYSA-N
XLogP13.45
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane?
The IUPAC name of 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane (CID 145125987) is 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane.
What is the SMILES notation for 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane?
The canonical SMILES for 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane is CC.CC.CC.c1ccc(N(c2ccccc2)c2ccc(Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane?
The InChIKey is ZNKONQMOXRFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3.3C2H6/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;3*1-2/h1-28,37H;3*1-2H3.
What are the key properties of 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane?
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane has a molecular weight of 593.86 g/mol, XLogP of 13.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane is sourced from PubChem (CID 145125987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).