1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine

C48H48N2S2 — CID 59682226

IUPAC1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(-c3ccc(C)s3)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C)s4)cc3)cc2)cc1
InChIInChI=1S/C48H48N2S2/c1-5-7-9-37-13-21-41(22-14-37)49(43-25-17-39(18-26-43)47-33-11-35(3)51-47)45-29-31-46(32-30-45)50(42-23-15-38(16-24-42)10-8-6-2)44-27-19-40(20-28-44)48-34-12-36(4)52-48/h11-34H,5-10H2,1-4H3
InChIKeyIQOCQRAMABMVKE-UHFFFAOYSA-N
MW717.06 g/mol
LogP15.39
Rot. Bonds14

About 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine (PubChem CID 59682226) has the molecular formula C48H48N2S2 and a molecular weight of 717.06 g/mol. Its IUPAC name is 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
PubChem CID59682226
Molecular FormulaC48H48N2S2
Molecular Weight717.06 g/mol
Exact Mass716.33
IUPAC Name1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(-c3ccc(C)s3)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C)s4)cc3)cc2)cc1
InChIInChI=1S/C48H48N2S2/c1-5-7-9-37-13-21-41(22-14-37)49(43-25-17-39(18-26-43)47-33-11-35(3)51-47)45-29-31-46(32-30-45)50(42-23-15-38(16-24-42)10-8-6-2)44-27-19-40(20-28-44)48-34-12-36(4)52-48/h11-34H,5-10H2,1-4H3
InChIKeyIQOCQRAMABMVKE-UHFFFAOYSA-N
XLogP15.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.06
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline
CID 59682229
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
4-N-[4-(5-methylthiophen-2-yl)phenyl]-4-N-[4-[4-[4-(5-methylthiophen-2-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59469925
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
N-(4-bromophenyl)-N-[4-[4-(N-(4-bromophenyl)-4-butylanilino)phenyl]phenyl]-4-methylaniline
CID 58210318
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
CID 89216957
CID 89216957
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine (CID 59682226) is 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine is CCCCc1ccc(N(c2ccc(-c3ccc(C)s3)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(-c4ccc(C)s4)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine?
The InChIKey is IQOCQRAMABMVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2S2/c1-5-7-9-37-13-21-41(22-14-37)49(43-25-17-39(18-26-43)47-33-11-35(3)51-47)45-29-31-46(32-30-45)50(42-23-15-38(16-24-42)10-8-6-2)44-27-19-40(20-28-44)48-34-12-36(4)52-48/h11-34H,5-10H2,1-4H3.
What are the key properties of 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine?
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine has a molecular weight of 717.06 g/mol, XLogP of 15.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 59682226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).