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

C76H73ClN2 — CID 176592882

IUPAC1-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
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1
InChIInChI=1S/C76H73ClN2/c1-73(2,3)54-35-28-50(29-36-54)51-32-42-58(43-33-51)79(69-47-41-57(76(10,11)12)49-66(69)53-34-46-65-63-23-14-13-21-61(63)62-22-15-16-24-64(62)67(65)48-53)71-27-19-26-70(72(71)77)78(59-44-39-56(40-45-59)75(7,8)9)68-25-18-17-20-60(68)52-30-37-55(38-31-52)74(4,5)6/h13-49H,1-12H3
InChIKeyFSHCOXDILKDGMJ-UHFFFAOYSA-N
MW1049.89 g/mol
LogP22.93
Rot. Bonds9

About 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

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 (PubChem CID 176592882) has the molecular formula C76H73ClN2 and a molecular weight of 1049.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176592882
Molecular FormulaC76H73ClN2
Molecular Weight1049.89 g/mol
Exact Mass1048.55
IUPAC Name1-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
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1
InChIInChI=1S/C76H73ClN2/c1-73(2,3)54-35-28-50(29-36-54)51-32-42-58(43-33-51)79(69-47-41-57(76(10,11)12)49-66(69)53-34-46-65-63-23-14-13-21-61(63)62-22-15-16-24-64(62)67(65)48-53)71-27-19-26-70(72(71)77)78(59-44-39-56(40-45-59)75(7,8)9)68-25-18-17-20-60(68)52-30-37-55(38-31-52)74(4,5)6/h13-49H,1-12H3
InChIKeyFSHCOXDILKDGMJ-UHFFFAOYSA-N
XLogP22.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.89
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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

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-[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-[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
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
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
4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170297188
4-tert-butyl-N-(2-phenanthren-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289851
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289912
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(C(C)(C)C)cc3-c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)c3Cl)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FSHCOXDILKDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H73ClN2/c1-73(2,3)54-35-28-50(29-36-54)51-32-42-58(43-33-51)79(69-47-41-57(76(10,11)12)49-66(69)53-34-46-65-63-23-14-13-21-61(63)62-22-15-16-24-64(62)67(65)48-53)71-27-19-26-70(72(71)77)78(59-44-39-56(40-45-59)75(7,8)9)68-25-18-17-20-60(68)52-30-37-55(38-31-52)74(4,5)6/h13-49H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1049.89 g/mol, XLogP of 22.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).