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

C57H69ClN2 — CID 162423473

IUPAC3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C57H69ClN2/c1-38-34-50(59(45-29-24-41(25-30-45)54(5,6)7)46-31-26-42(27-32-46)55(8,9)10)52(58)51(35-38)60(47-19-17-18-43(36-47)56(11,12)13)49-33-28-44(57(14,15)16)37-48(49)39-20-22-40(23-21-39)53(2,3)4/h17-37H,1-16H3
InChIKeyZRHQYWKODCUMGY-UHFFFAOYSA-N
MW817.65 g/mol
LogP17.74
Rot. Bonds7

About 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

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 (PubChem CID 162423473) has the molecular formula C57H69ClN2 and a molecular weight of 817.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID162423473
Molecular FormulaC57H69ClN2
Molecular Weight817.65 g/mol
Exact Mass816.51
IUPAC Name3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C57H69ClN2/c1-38-34-50(59(45-29-24-41(25-30-45)54(5,6)7)46-31-26-42(27-32-46)55(8,9)10)52(58)51(35-38)60(47-19-17-18-43(36-47)56(11,12)13)49-33-28-44(57(14,15)16)37-48(49)39-20-22-40(23-21-39)53(2,3)4/h17-37H,1-16H3
InChIKeyZRHQYWKODCUMGY-UHFFFAOYSA-N
XLogP17.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.65
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyridin-3-ylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464037
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
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-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464031
3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163572104
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-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
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-tert-butylphenyl)-1-N-[2-(4-tert-butylphenyl)phenyl]-3-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592882
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 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?
The InChIKey is ZRHQYWKODCUMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69ClN2/c1-38-34-50(59(45-29-24-41(25-30-45)54(5,6)7)46-31-26-42(27-32-46)55(8,9)10)52(58)51(35-38)60(47-19-17-18-43(36-47)56(11,12)13)49-33-28-44(57(14,15)16)37-48(49)39-20-22-40(23-21-39)53(2,3)4/h17-37H,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 817.65 g/mol, XLogP of 17.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162423473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).