1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine

C55H73ClN2 — CID 162423416

IUPAC1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H73ClN2/c1-36-26-47(57(43-24-20-22-37(30-43)50(2,3)4)45-32-39(52(8,9)10)28-40(33-45)53(11,12)13)49(56)48(27-36)58(44-25-21-23-38(31-44)51(5,6)7)46-34-41(54(14,15)16)29-42(35-46)55(17,18)19/h20-35H,1-19H3
InChIKeyUUOXFMAXFOOHTK-UHFFFAOYSA-N
MW797.66 g/mol
LogP17.37
Rot. Bonds6

About 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine

1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine (PubChem CID 162423416) has the molecular formula C55H73ClN2 and a molecular weight of 797.66 g/mol. Its IUPAC name is 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
PubChem CID162423416
Molecular FormulaC55H73ClN2
Molecular Weight797.66 g/mol
Exact Mass796.55
IUPAC Name1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H73ClN2/c1-36-26-47(57(43-24-20-22-37(30-43)50(2,3)4)45-32-39(52(8,9)10)28-40(33-45)53(11,12)13)49(56)48(27-36)58(44-25-21-23-38(31-44)51(5,6)7)46-34-41(54(14,15)16)29-42(35-46)55(17,18)19/h20-35H,1-19H3
InChIKeyUUOXFMAXFOOHTK-UHFFFAOYSA-N
XLogP17.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.66
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 155119955
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
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 175590458
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
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
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
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171467085
6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 58599792
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,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 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 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) is 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine is Cc1cc(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
The InChIKey is UUOXFMAXFOOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H73ClN2/c1-36-26-47(57(43-24-20-22-37(30-43)50(2,3)4)45-32-39(52(8,9)10)28-40(33-45)53(11,12)13)49(56)48(27-36)58(44-25-21-23-38(31-44)51(5,6)7)46-34-41(54(14,15)16)29-42(35-46)55(17,18)19/h20-35H,1-19H3.
What are the key properties of 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine?
1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine has a molecular weight of 797.66 g/mol, XLogP of 17.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 162423416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).