4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane

C64H75N3 — CID 161074817

IUPAC4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane
SMILESCC.CCCCC.CCCCN(c1ccccc1)c1ccc(-c2ccc(N(CCCC)c3ccccc3)cc2)cc1.c1ccc(Cc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N2.C25H21N.C5H12.C2H6/c1-3-5-25-33(29-13-9-7-10-14-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)34(26-6-4-2)30-15-11-8-12-16-30;1-3-7-20(8-4-1)19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)26-24-9-5-2-6-10-24;1-3-5-4-2;1-2/h7-24H,3-6,25-26H2,1-2H3;1-18,26H,19H2;3-5H2,1-2H3;1-2H3
InChIKeyUFCYXICXEOAABX-UHFFFAOYSA-N
MW886.32 g/mol
LogP19.14
Rot. Bonds18

About 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane

4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane (PubChem CID 161074817) has the molecular formula C64H75N3 and a molecular weight of 886.32 g/mol. Its IUPAC name is 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane.

Molecular Properties

Compound Name4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane
PubChem CID161074817
Molecular FormulaC64H75N3
Molecular Weight886.32 g/mol
Exact Mass885.60
IUPAC Name4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane
SMILESCC.CCCCC.CCCCN(c1ccccc1)c1ccc(-c2ccc(N(CCCC)c3ccccc3)cc2)cc1.c1ccc(Cc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N2.C25H21N.C5H12.C2H6/c1-3-5-25-33(29-13-9-7-10-14-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)34(26-6-4-2)30-15-11-8-12-16-30;1-3-7-20(8-4-1)19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)26-24-9-5-2-6-10-24;1-3-5-4-2;1-2/h7-24H,3-6,25-26H2,1-2H3;1-18,26H,19H2;3-5H2,1-2H3;1-2H3
InChIKeyUFCYXICXEOAABX-UHFFFAOYSA-N
XLogP19.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.32
LogP ≤ 519.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane?
The IUPAC name of 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane (CID 161074817) is 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane.
What is the SMILES notation for 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane?
The canonical SMILES for 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane is CC.CCCCC.CCCCN(c1ccccc1)c1ccc(-c2ccc(N(CCCC)c3ccccc3)cc2)cc1.c1ccc(Cc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane?
The InChIKey is UFCYXICXEOAABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2.C25H21N.C5H12.C2H6/c1-3-5-25-33(29-13-9-7-10-14-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)34(26-6-4-2)30-15-11-8-12-16-30;1-3-7-20(8-4-1)19-21-11-13-22(14-12-21)23-15-17-25(18-16-23)26-24-9-5-2-6-10-24;1-3-5-4-2;1-2/h7-24H,3-6,25-26H2,1-2H3;1-18,26H,19H2;3-5H2,1-2H3;1-2H3.
What are the key properties of 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane?
4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane has a molecular weight of 886.32 g/mol, XLogP of 19.14, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane is sourced from PubChem (CID 161074817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).