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

C88H85ClN2S — CID 176592900

About 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

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 (PubChem CID 176592900) has the molecular formula C88H85ClN2S and a molecular weight of 1238.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176592900
• Molecular Formula: C88H85ClN2S
• Molecular Weight: 1238.18 g/mol
• Exact Mass: 1236.61
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(-c2ccc(N(c3cccc(N(c4ccc(C(C)(C)C)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c4csc5ccc(C(C)(C)C)cc45)c3Cl)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C88H85ClN2S/c1-84(2,3)61-39-30-56(31-40-61)57-36-47-66(48-37-57)90(83-67(58-32-41-62(42-33-58)85(4,5)6)26-20-27-68(83)59-34-43-63(44-35-59)86(7,8)9)78-28-21-29-79(82(78)89)91(80-55-92-81-51-46-65(54-76(80)81)88(13,14)15)77-50-45-64(87(10,11)12)53-74(77)60-38-49-73-71-24-17-16-22-69(71)70-23-18-19-25-72(70)75(73)52-60/h16-55H,1-15H3
• InChIKey: SRQRITFBWLIDCZ-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.18
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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)-1-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-[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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2ccc(N(c3cccc(N(c4ccc(C(C)(C)C)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c4csc5ccc(C(C)(C)C)cc45)c3Cl)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is SRQRITFBWLIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H85ClN2S/c1-84(2,3)61-39-30-56(31-40-61)57-36-47-66(48-37-57)90(83-67(58-32-41-62(42-33-58)85(4,5)6)26-20-27-68(83)59-34-43-63(44-35-59)86(7,8)9)78-28-21-29-79(82(78)89)91(80-55-92-81-51-46-65(54-76(80)81)88(13,14)15)77-50-45-64(87(10,11)12)53-74(77)60-38-49-73-71-24-17-16-22-69(71)70-23-18-19-25-72(70)75(73)52-60/h16-55H,1-15H3.

What are the key properties of 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?

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 has a molecular weight of 1238.18 g/mol, XLogP of 27.11, 10 rotatable bonds, 0 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)-1-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 176592900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).