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

C52H52ClN3 — CID 167072947

IUPAC1-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
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C52H52ClN3/c1-37-19-27-43(28-20-37)55(45-31-23-39(24-32-45)51(3,4)5)48-35-47(54(41-15-11-9-12-16-41)42-17-13-10-14-18-42)36-49(50(48)53)56(44-29-21-38(2)22-30-44)46-33-25-40(26-34-46)52(6,7)8/h9-36H,1-8H3
InChIKeyJBZKUQJTFVXZEL-UHFFFAOYSA-N
MW754.46 g/mol
LogP15.96
Rot. Bonds9

About 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

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 (PubChem CID 167072947) has the molecular formula C52H52ClN3 and a molecular weight of 754.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167072947
Molecular FormulaC52H52ClN3
Molecular Weight754.46 g/mol
Exact Mass753.38
IUPAC Name1-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
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C52H52ClN3/c1-37-19-27-43(28-20-37)55(45-31-23-39(24-32-45)51(3,4)5)48-35-47(54(41-15-11-9-12-16-41)42-17-13-10-14-18-42)36-49(50(48)53)56(44-29-21-38(2)22-30-44)46-33-25-40(26-34-46)52(6,7)8/h9-36H,1-8H3
InChIKeyJBZKUQJTFVXZEL-UHFFFAOYSA-N
XLogP15.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.46
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821
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-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
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,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
CID 144657375
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is JBZKUQJTFVXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52ClN3/c1-37-19-27-43(28-20-37)55(45-31-23-39(24-32-45)51(3,4)5)48-35-47(54(41-15-11-9-12-16-41)42-17-13-10-14-18-42)36-49(50(48)53)56(44-29-21-38(2)22-30-44)46-33-25-40(26-34-46)52(6,7)8/h9-36H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 754.46 g/mol, XLogP of 15.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167072947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).