3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

C35H32Cl2N2 — CID 169041454

IUPAC3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(Cl)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C35H32Cl2N2/c1-25-22-32(36)34(37)33(23-25)39(29-20-18-26(19-21-29)35(2,3)4)31-17-11-16-30(24-31)38(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-24H,1-4H3
InChIKeyIWVQJHJUOLOQOT-UHFFFAOYSA-N
MW551.56 g/mol
LogP11.54
Rot. Bonds6

About 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 169041454) has the molecular formula C35H32Cl2N2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID169041454
Molecular FormulaC35H32Cl2N2
Molecular Weight551.56 g/mol
Exact Mass550.19
IUPAC Name3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCc1cc(Cl)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C35H32Cl2N2/c1-25-22-32(36)34(37)33(23-25)39(29-20-18-26(19-21-29)35(2,3)4)31-17-11-16-30(24-31)38(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-24H,1-4H3
InChIKeyIWVQJHJUOLOQOT-UHFFFAOYSA-N
XLogP11.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 162423416
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
4-tert-butyl-N,N-diphenylaniline
CID 11312667
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-bis(4-tert-butylphenyl)-1-N-phenylbenzene-1,3-diamine;N-(5-tert-butyl-2,3-dichlorophenyl)-N-phenyl-2-benzofuran-5-amine
CID 159395197
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (CID 169041454) is 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is Cc1cc(Cl)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is IWVQJHJUOLOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N2/c1-25-22-32(36)34(37)33(23-25)39(29-20-18-26(19-21-29)35(2,3)4)31-17-11-16-30(24-31)38(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-24H,1-4H3.
What are the key properties of 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 551.56 g/mol, XLogP of 11.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 169041454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).