4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline

C102H100N2O4S2 — CID 122630668

About 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline

4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline (PubChem CID 122630668) has the molecular formula C102H100N2O4S2 and a molecular weight of 1482.07 g/mol. Its IUPAC name is 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline
• PubChem CID: 122630668
• Molecular Formula: C102H100N2O4S2
• Molecular Weight: 1482.07 g/mol
• Exact Mass: 1480.71
• IUPAC Name: 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline
• SMILES: CCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccc(CCC)cc4)cc3)c3ccc(-c4ccc(-c5ccc6c(c5)CS(=O)OC6)cc4)cc3)cc2C)c(CCCCCC)cc1-c1ccc(N(c2ccc(-c3ccc(CCC)cc3)cc2)c2ccc(-c3ccc(-c4ccc5c(c4)CS(=O)OC5)cc3)cc2)cc1C
• InChI: InChI=1S/C102H100N2O4S2/c1-7-11-13-15-19-87-65-102(100-60-58-98(62-72(100)6)104(94-51-43-80(44-52-94)76-27-23-74(18-10-4)24-28-76)96-55-47-82(48-56-96)78-31-35-84(36-32-78)86-38-40-90-68-108-110(106)70-92(90)64-86)88(20-16-14-12-8-2)66-101(87)99-59-57-97(61-71(99)5)103(93-49-41-79(42-50-93)75-25-21-73(17-9-3)22-26-75)95-53-45-81(46-54-95)77-29-33-83(34-30-77)85-37-39-89-67-107-109(105)69-91(89)63-85/h21-66H,7-20,67-70H2,1-6H3
• InChIKey: WTXIHGDAVWYAKF-UHFFFAOYSA-N
• XLogP: 28.12
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1482.07
LogP ≤ 5	28.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline?

The IUPAC name of 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline (CID 122630668) is 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline.

What is the SMILES notation for 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline?

The canonical SMILES for 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline is CCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccc(CCC)cc4)cc3)c3ccc(-c4ccc(-c5ccc6c(c5)CS(=O)OC6)cc4)cc3)cc2C)c(CCCCCC)cc1-c1ccc(N(c2ccc(-c3ccc(CCC)cc3)cc2)c2ccc(-c3ccc(-c4ccc5c(c4)CS(=O)OC5)cc3)cc2)cc1C.

What is the InChIKey of 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline?

The InChIKey is WTXIHGDAVWYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H100N2O4S2/c1-7-11-13-15-19-87-65-102(100-60-58-98(62-72(100)6)104(94-51-43-80(44-52-94)76-27-23-74(18-10-4)24-28-76)96-55-47-82(48-56-96)78-31-35-84(36-32-78)86-38-40-90-68-108-110(106)70-92(90)64-86)88(20-16-14-12-8-2)66-101(87)99-59-57-97(61-71(99)5)103(93-49-41-79(42-50-93)75-25-21-73(17-9-3)22-26-75)95-53-45-81(46-54-95)77-29-33-83(34-30-77)85-37-39-89-67-107-109(105)69-91(89)63-85/h21-66H,7-20,67-70H2,1-6H3.

What are the key properties of 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline?

4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline has a molecular weight of 1482.07 g/mol, XLogP of 28.12, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dihexyl-4-[2-methyl-4-[N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-4-(4-propylphenyl)anilino]phenyl]phenyl]-3-methyl-N-[4-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-6-yl)phenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]aniline is sourced from PubChem (CID 122630668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).