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

C55H61ClN2S — CID 146478280

IUPAC3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc3sc(C(C)(C)C)cc3c2)c2ccccc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C55H61ClN2S/c1-36-32-47(57(42-26-22-40(23-27-42)53(5,6)7)43-28-24-41(25-29-43)54(8,9)10)51(56)48(33-36)58(44-30-31-49-38(34-44)35-50(59-49)55(11,12)13)46-17-15-14-16-45(46)37-18-20-39(21-19-37)52(2,3)4/h14-35H,1-13H3
InChIKeyUETSBPZTNNXTBZ-UHFFFAOYSA-N
MW817.63 g/mol
LogP17.66
Rot. Bonds7

About 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

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 (PubChem CID 146478280) has the molecular formula C55H61ClN2S and a molecular weight of 817.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID146478280
Molecular FormulaC55H61ClN2S
Molecular Weight817.63 g/mol
Exact Mass816.42
IUPAC Name3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc3sc(C(C)(C)C)cc3c2)c2ccccc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C55H61ClN2S/c1-36-32-47(57(42-26-22-40(23-27-42)53(5,6)7)43-28-24-41(25-29-43)54(8,9)10)51(56)48(33-36)58(44-30-31-49-38(34-44)35-50(59-49)55(11,12)13)46-17-15-14-16-45(46)37-18-20-39(21-19-37)52(2,3)4/h14-35H,1-13H3
InChIKeyUETSBPZTNNXTBZ-UHFFFAOYSA-N
XLogP17.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.63
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 154973153
3-N-[2-(1-benzofuran-2-yl)-4-tert-butylphenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429935
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[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
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-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 155405687
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
16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc3sc(C(C)(C)C)cc3c2)c2ccccc2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 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?
The InChIKey is UETSBPZTNNXTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61ClN2S/c1-36-32-47(57(42-26-22-40(23-27-42)53(5,6)7)43-28-24-41(25-29-43)54(8,9)10)51(56)48(33-36)58(44-30-31-49-38(34-44)35-50(59-49)55(11,12)13)46-17-15-14-16-45(46)37-18-20-39(21-19-37)52(2,3)4/h14-35H,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 817.63 g/mol, XLogP of 17.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146478280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).