N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline

C197H177N5O12S6 — CID 158397951

About N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline

N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline (PubChem CID 158397951) has the molecular formula C197H177N5O12S6 and a molecular weight of 2999.01 g/mol. Its IUPAC name is N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline
• PubChem CID: 158397951
• Molecular Formula: C197H177N5O12S6
• Molecular Weight: 2999.01 g/mol
• Exact Mass: 2996.17
• IUPAC Name: N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline
• SMILES: CCCCCCc1cc(-c2ccc(N(c3ccc(CCc4ccc5c(c4)CS(=O)(=O)C5)cc3)c3ccc(-c4ccccc4)c(C)c3)cc2C)c(CCCCCC)cc1-c1ccc(N(c2ccc(CCc3ccc4c(c3)CS(=O)(=O)C4)cc2)c2ccc(-c3ccccc3)c(C)c2)cc1C.Cc1cc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)COS(=O)C6)cc4)c4ccc(-c5ccccc5)c(C)c4)cc3)cc2)c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)ccc1-c1ccccc1.Cc1cc(N(c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)ccc1-c1ccccc1
• InChI: InChI=1S/C90H92N2O4S2.C66H52N2O4S2.C41H33NO4S2/c1-7-9-11-15-25-73-57-90(88-50-46-84(54-66(88)6)92(82-44-48-86(64(4)52-82)72-23-19-14-20-24-72)80-41-35-68(36-42-80)28-30-70-32-38-76-60-98(95,96)62-78(76)56-70)74(26-16-12-10-8-2)58-89(73)87-49-45-83(53-65(87)5)91(81-43-47-85(63(3)51-81)71-21-17-13-18-22-71)79-39-33-67(34-40-79)27-29-69-31-37-75-59-97(93,94)61-77(75)55-69;1-45-37-63(33-35-65(45)51-9-5-3-6-10-51)67(61-29-21-49(22-30-61)53-13-15-55-43-73(69)71-41-57(55)39-53)59-25-17-47(18-26-59)48-19-27-60(28-20-48)68(64-34-36-66(46(2)38-64)52-11-7-4-8-12-52)62-31-23-50(24-32-62)54-14-16-56-44-74(70)72-42-58(56)40-54;1-28-21-40(19-20-41(28)31-5-3-2-4-6-31)42(38-15-11-29(12-16-38)32-7-9-34-26-47(43)45-24-36(34)22-32)39-17-13-30(14-18-39)33-8-10-35-27-48(44)46-25-37(35)23-33/h13-14,17-24,31-58H,7-12,15-16,25-30,59-62H2,1-6H3;3-40H,41-44H2,1-2H3;2-23H,24-27H2,1H3
• InChIKey: GXSZXVQWNVLEEG-UHFFFAOYSA-N
• XLogP: 50.02
• TPSA: 189.68 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2999.01
LogP ≤ 5	50.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline (CID 158397951) is N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline is CCCCCCc1cc(-c2ccc(N(c3ccc(CCc4ccc5c(c4)CS(=O)(=O)C5)cc3)c3ccc(-c4ccccc4)c(C)c3)cc2C)c(CCCCCC)cc1-c1ccc(N(c2ccc(CCc3ccc4c(c3)CS(=O)(=O)C4)cc2)c2ccc(-c3ccccc3)c(C)c2)cc1C.Cc1cc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)COS(=O)C6)cc4)c4ccc(-c5ccccc5)c(C)c4)cc3)cc2)c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)ccc1-c1ccccc1.Cc1cc(N(c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)c2ccc(-c3ccc4c(c3)COS(=O)C4)cc2)ccc1-c1ccccc1.

What is the InChIKey of N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline?

The InChIKey is GXSZXVQWNVLEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H92N2O4S2.C66H52N2O4S2.C41H33NO4S2/c1-7-9-11-15-25-73-57-90(88-50-46-84(54-66(88)6)92(82-44-48-86(64(4)52-82)72-23-19-14-20-24-72)80-41-35-68(36-42-80)28-30-70-32-38-76-60-98(95,96)62-78(76)56-70)74(26-16-12-10-8-2)58-89(73)87-49-45-83(53-65(87)5)91(81-43-47-85(63(3)51-81)71-21-17-13-18-22-71)79-39-33-67(34-40-79)27-29-69-31-37-75-59-97(93,94)61-77(75)55-69;1-45-37-63(33-35-65(45)51-9-5-3-6-10-51)67(61-29-21-49(22-30-61)53-13-15-55-43-73(69)71-41-57(55)39-53)59-25-17-47(18-26-59)48-19-27-60(28-20-48)68(64-34-36-66(46(2)38-64)52-11-7-4-8-12-52)62-31-23-50(24-32-62)54-14-16-56-44-74(70)72-42-58(56)40-54;1-28-21-40(19-20-41(28)31-5-3-2-4-6-31)42(38-15-11-29(12-16-38)32-7-9-34-26-47(43)45-24-36(34)22-32)39-17-13-30(14-18-39)33-8-10-35-27-48(44)46-25-37(35)23-33/h13-14,17-24,31-58H,7-12,15-16,25-30,59-62H2,1-6H3;3-40H,41-44H2,1-2H3;2-23H,24-27H2,1H3.

What are the key properties of N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline?

N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline has a molecular weight of 2999.01 g/mol, XLogP of 50.02, 43 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]-N-(3-methyl-4-phenylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methylphenyl]-N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)ethyl]phenyl]-3-methyl-4-phenylaniline;3-methyl-N,N-bis[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline;3-methyl-N-[4-[4-[N-(3-methyl-4-phenylphenyl)-4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)anilino]phenyl]phenyl]-N-[4-(3-oxo-1,4-dihydro-2,3λ4-benzoxathiin-7-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 158397951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).