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

C63H68Cl2N2S — CID 176592932

IUPAC3-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
SMILESCC(C)c1ccc(N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)c3)c3ccc(C(C)(C)C)cc3Cl)c2Cl)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C63H68Cl2N2S/c1-40(2)41-22-30-48(31-23-41)66(57-39-68-58-35-29-46(36-52(57)58)62(9,10)11)55-16-15-17-56(59(55)65)67(54-34-28-47(37-53(54)64)63(12,13)14)49-32-33-50(42-18-24-44(25-19-42)60(3,4)5)51(38-49)43-20-26-45(27-21-43)61(6,7)8/h15-40H,1-14H3
InChIKeyDBLUDDGAGGFVEG-UHFFFAOYSA-N
MW956.22 g/mol
LogP20.80
Rot. Bonds9

About 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

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 (PubChem CID 176592932) has the molecular formula C63H68Cl2N2S and a molecular weight of 956.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID176592932
Molecular FormulaC63H68Cl2N2S
Molecular Weight956.22 g/mol
Exact Mass954.45
IUPAC Name3-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
SMILESCC(C)c1ccc(N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)c3)c3ccc(C(C)(C)C)cc3Cl)c2Cl)c2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C63H68Cl2N2S/c1-40(2)41-22-30-48(31-23-41)66(57-39-68-58-35-29-46(36-52(57)58)62(9,10)11)55-16-15-17-56(59(55)65)67(54-34-28-47(37-53(54)64)63(12,13)14)49-32-33-50(42-18-24-44(25-19-42)60(3,4)5)51(38-49)43-20-26-45(27-21-43)61(6,7)8/h15-40H,1-14H3
InChIKeyDBLUDDGAGGFVEG-UHFFFAOYSA-N
XLogP20.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.22
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
CID 168794629
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593005
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
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-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
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(9,9-dimethylxanthen-3-yl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806276
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 165170076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)c3)c3ccc(C(C)(C)C)cc3Cl)c2Cl)c2csc3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is DBLUDDGAGGFVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68Cl2N2S/c1-40(2)41-22-30-48(31-23-41)66(57-39-68-58-35-29-46(36-52(57)58)62(9,10)11)55-16-15-17-56(59(55)65)67(54-34-28-47(37-53(54)64)63(12,13)14)49-32-33-50(42-18-24-44(25-19-42)60(3,4)5)51(38-49)43-20-26-45(27-21-43)61(6,7)8/h15-40H,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 956.22 g/mol, XLogP of 20.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176592932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).