1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine

C46H55ClN2 — CID 139341417

IUPAC1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2cccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C46H55ClN2/c1-5-9-14-36-20-28-40(29-21-36)48(41-30-22-37(23-31-41)15-10-6-2)44-18-13-19-45(46(44)47)49(42-32-24-38(25-33-42)16-11-7-3)43-34-26-39(27-35-43)17-12-8-4/h13,18-35H,5-12,14-17H2,1-4H3
InChIKeyCYYXYUJKRZHUOL-UHFFFAOYSA-N
MW671.41 g/mol
LogP14.65
Rot. Bonds18

About 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine

1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine (PubChem CID 139341417) has the molecular formula C46H55ClN2 and a molecular weight of 671.41 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine
PubChem CID139341417
Molecular FormulaC46H55ClN2
Molecular Weight671.41 g/mol
Exact Mass670.41
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2cccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C46H55ClN2/c1-5-9-14-36-20-28-40(29-21-36)48(41-30-22-37(23-31-41)15-10-6-2)44-18-13-19-45(46(44)47)49(42-32-24-38(25-33-42)16-11-7-3)43-34-26-39(27-35-43)17-12-8-4/h13,18-35H,5-12,14-17H2,1-4H3
InChIKeyCYYXYUJKRZHUOL-UHFFFAOYSA-N
XLogP14.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.41
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chloro-5-N,5-N-dinaphthalen-2-ylbenzene-1,3,5-triamine
CID 170339159
5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 166928658
N-[4-[4-[4-(4-butyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(4-propylphenyl)aniline
CID 59203915
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
CID 89078606
CID 89078606
2-chloro-1-N,1-N,3-N,3-N-tetrakis(4-fluorophenyl)benzene-1,3-diamine
CID 146319497
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine (CID 139341417) is 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The InChIKey is CYYXYUJKRZHUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN2/c1-5-9-14-36-20-28-40(29-21-36)48(41-30-22-37(23-31-41)15-10-6-2)44-18-13-19-45(46(44)47)49(42-32-24-38(25-33-42)16-11-7-3)43-34-26-39(27-35-43)17-12-8-4/h13,18-35H,5-12,14-17H2,1-4H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine has a molecular weight of 671.41 g/mol, XLogP of 14.65, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(4-butylphenyl)-2-chlorobenzene-1,3-diamine is sourced from PubChem (CID 139341417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).