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

C72H69ClN2S — CID 176593005

IUPAC1-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
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2cccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1
InChIInChI=1S/C72H69ClN2S/c1-69(2,3)48-32-27-45(28-33-48)52-23-17-24-53(46-29-34-49(35-30-46)70(4,5)6)68(52)74-62-25-18-26-64(67(62)73)75(65-44-76-66-40-37-51(43-61(65)66)72(10,11)12)63-39-36-50(71(7,8)9)42-59(63)47-31-38-58-56-21-14-13-19-54(56)55-20-15-16-22-57(55)60(58)41-47/h13-44,74H,1-12H3
InChIKeyJXMJMGZLEHVGML-UHFFFAOYSA-N
MW1029.88 g/mol
LogP22.42
Rot. Bonds8

About 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

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 (PubChem CID 176593005) has the molecular formula C72H69ClN2S and a molecular weight of 1029.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176593005
Molecular FormulaC72H69ClN2S
Molecular Weight1029.88 g/mol
Exact Mass1028.49
IUPAC Name1-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
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2cccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1
InChIInChI=1S/C72H69ClN2S/c1-69(2,3)48-32-27-45(28-33-48)52-23-17-24-53(46-29-34-49(35-30-46)70(4,5)6)68(52)74-62-25-18-26-64(67(62)73)75(65-44-76-66-40-37-51(43-61(65)66)72(10,11)12)63-39-36-50(71(7,8)9)42-59(63)47-31-38-58-56-21-14-13-19-54(56)55-20-15-16-22-57(55)60(58)41-47/h13-44,74H,1-12H3
InChIKeyJXMJMGZLEHVGML-UHFFFAOYSA-N
XLogP22.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.88
LogP ≤ 522.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
CID 176593180
3-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-1-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593071
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
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-[3,4-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
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
4-tert-butyl-N-(2-phenanthren-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289851
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-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine
CID 170250157
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2cccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is JXMJMGZLEHVGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69ClN2S/c1-69(2,3)48-32-27-45(28-33-48)52-23-17-24-53(46-29-34-49(35-30-46)70(4,5)6)68(52)74-62-25-18-26-64(67(62)73)75(65-44-76-66-40-37-51(43-61(65)66)72(10,11)12)63-39-36-50(71(7,8)9)42-59(63)47-31-38-58-56-21-14-13-19-54(56)55-20-15-16-22-57(55)60(58)41-47/h13-44,74H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1029.88 g/mol, XLogP of 22.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176593005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).