3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine

C51H52Cl2N2S — CID 176592926

IUPAC3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Cl)cc1N(c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1cccc(N(c2ccc(C(C)(C)C)cc2)c2csc3ccc(C(C)(C)C)cc23)c1Cl
InChIInChI=1S/C51H52Cl2N2S/c1-33-14-24-39(52)31-45(33)54(40-25-17-35(18-26-40)34-15-19-36(20-16-34)49(2,3)4)43-12-11-13-44(48(43)53)55(41-27-21-37(22-28-41)50(5,6)7)46-32-56-47-29-23-38(30-42(46)47)51(8,9)10/h11-32H,1-10H3
InChIKeyXOASWZNIWADBFY-UHFFFAOYSA-N
MW795.96 g/mol
LogP17.02
Rot. Bonds7

About 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine (PubChem CID 176592926) has the molecular formula C51H52Cl2N2S and a molecular weight of 795.96 g/mol. Its IUPAC name is 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
PubChem CID176592926
Molecular FormulaC51H52Cl2N2S
Molecular Weight795.96 g/mol
Exact Mass794.32
IUPAC Name3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Cl)cc1N(c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1cccc(N(c2ccc(C(C)(C)C)cc2)c2csc3ccc(C(C)(C)C)cc23)c1Cl
InChIInChI=1S/C51H52Cl2N2S/c1-33-14-24-39(52)31-45(33)54(40-25-17-35(18-26-40)34-15-19-36(20-16-34)49(2,3)4)43-12-11-13-44(48(43)53)55(41-27-21-37(22-28-41)50(5,6)7)46-32-56-47-29-23-38(30-42(46)47)51(8,9)10/h11-32H,1-10H3
InChIKeyXOASWZNIWADBFY-UHFFFAOYSA-N
XLogP17.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.96
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine
CID 171448722
3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine
CID 164708667
1-N-(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2,5-dichloro-3-N-(5-phenyl-1-benzothiophen-3-yl)-1-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 177085319
N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
CID 176813483
N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
CID 168794629
1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine
CID 176786229
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
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine (CID 176592926) is 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine is Cc1ccc(Cl)cc1N(c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1cccc(N(c2ccc(C(C)(C)C)cc2)c2csc3ccc(C(C)(C)C)cc23)c1Cl.
What is the InChIKey of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine?
The InChIKey is XOASWZNIWADBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52Cl2N2S/c1-33-14-24-39(52)31-45(33)54(40-25-17-35(18-26-40)34-15-19-36(20-16-34)49(2,3)4)43-12-11-13-44(48(43)53)55(41-27-21-37(22-28-41)50(5,6)7)46-32-56-47-29-23-38(30-42(46)47)51(8,9)10/h11-32H,1-10H3.
What are the key properties of 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine?
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine has a molecular weight of 795.96 g/mol, XLogP of 17.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176592926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).