[4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

C220H222F6N21O27S6+3 — CID 159793372

About [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

[4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (PubChem CID 159793372) has the molecular formula C220H222F6N21O27S6+3 and a molecular weight of 3898.71 g/mol. Its IUPAC name is [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

Molecular Properties

• Compound Name: [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• PubChem CID: 159793372
• Molecular Formula: C220H222F6N21O27S6+3
• Molecular Weight: 3898.71 g/mol
• Exact Mass: 3895.49
• IUPAC Name: [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• SMILES: C.C.C.C.C.C.C=Cc1ccc(C[n+]2ccn(Cc3ccc(Cn4c5ccc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc54)cc3)c2)cc1.COc1ccc(N(c2ccc(CO)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C)cc4)c4ccc(CO)cc4)ccc2n3Cc2ccc(-[n+]3ccn(-c4ccc(Cn5c6ccc(N(c7ccc(CO)cc7)c7ccc(OC)cc7)cc6c6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)c3)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3Cc2ccc(-n3cc[n+](C)c3)cc2)cc1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(C)(=O)=O
• InChI: InChI=1S/C97H83N8O7.C60H54N5O4.C51H46N5O4.2C2H4F3NO4S2.C2H7NO4S2.6CH4/c1-66-6-18-74(19-7-66)102(75-24-12-69(62-106)13-25-75)82-38-50-94-90(56-82)91-57-83(103(76-26-14-70(63-107)15-27-76)78-30-42-86(109-2)43-31-78)39-51-95(91)100(94)60-67-8-20-72(21-9-67)98-54-55-99(65-98)73-22-10-68(11-23-73)61-101-96-52-40-84(104(77-28-16-71(64-108)17-29-77)79-32-44-87(110-3)45-33-79)58-92(96)93-59-85(41-53-97(93)101)105(80-34-46-88(111-4)47-35-80)81-36-48-89(112-5)49-37-81;1-5-43-6-8-44(9-7-43)38-61-34-35-62(42-61)39-45-10-12-46(13-11-45)40-63-59-32-24-52(64(48-16-14-47(41-66)15-17-48)49-18-26-54(67-2)27-19-49)36-57(59)58-37-53(25-33-60(58)63)65(50-20-28-55(68-3)29-21-50)51-22-30-56(69-4)31-23-51;1-52-30-31-53(35-52)37-8-6-36(7-9-37)34-54-50-28-18-42(55(38-10-20-44(57-2)21-11-38)39-12-22-45(58-3)23-13-39)32-48(50)49-33-43(19-29-51(49)54)56(40-14-24-46(59-4)25-15-40)41-16-26-47(60-5)27-17-41;2*1-11(7,8)6-12(9,10)2(3,4)5;1-8(4,5)3-9(2,6)7;;;;;;/h6-59,65,106-108H,60-64H2,1-5H3;5-37,42,66H,1,38-41H2,2-4H3;6-33,35H,34H2,1-5H3;2*6H,1H3;3H,1-2H3;6*1H4/q3*+1
• InChIKey: XIQNGDWLJDWGQQ-UHFFFAOYSA-N
• XLogP: 47.41
• TPSA: 495.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 61
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3898.71
LogP ≤ 5	47.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The IUPAC name of [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (CID 159793372) is [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

What is the SMILES notation for [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The canonical SMILES for [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is C.C.C.C.C.C.C=Cc1ccc(C[n+]2ccn(Cc3ccc(Cn4c5ccc(N(c6ccc(CO)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc54)cc3)c2)cc1.COc1ccc(N(c2ccc(CO)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C)cc4)c4ccc(CO)cc4)ccc2n3Cc2ccc(-[n+]3ccn(-c4ccc(Cn5c6ccc(N(c7ccc(CO)cc7)c7ccc(OC)cc7)cc6c6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)cc4)c3)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3Cc2ccc(-n3cc[n+](C)c3)cc2)cc1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(C)(=O)=O.

What is the InChIKey of [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The InChIKey is XIQNGDWLJDWGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H83N8O7.C60H54N5O4.C51H46N5O4.2C2H4F3NO4S2.C2H7NO4S2.6CH4/c1-66-6-18-74(19-7-66)102(75-24-12-69(62-106)13-25-75)82-38-50-94-90(56-82)91-57-83(103(76-26-14-70(63-107)15-27-76)78-30-42-86(109-2)43-31-78)39-51-95(91)100(94)60-67-8-20-72(21-9-67)98-54-55-99(65-98)73-22-10-68(11-23-73)61-101-96-52-40-84(104(77-28-16-71(64-108)17-29-77)79-32-44-87(110-3)45-33-79)58-92(96)93-59-85(41-53-97(93)101)105(80-34-46-88(111-4)47-35-80)81-36-48-89(112-5)49-37-81;1-5-43-6-8-44(9-7-43)38-61-34-35-62(42-61)39-45-10-12-46(13-11-45)40-63-59-32-24-52(64(48-16-14-47(41-66)15-17-48)49-18-26-54(67-2)27-19-49)36-57(59)58-37-53(25-33-60(58)63)65(50-20-28-55(68-3)29-21-50)51-22-30-56(69-4)31-23-51;1-52-30-31-53(35-52)37-8-6-36(7-9-37)34-54-50-28-18-42(55(38-10-20-44(57-2)21-11-38)39-12-22-45(58-3)23-13-39)32-48(50)49-33-43(19-29-51(49)54)56(40-14-24-46(59-4)25-15-40)41-16-26-47(60-5)27-17-41;2*1-11(7,8)6-12(9,10)2(3,4)5;1-8(4,5)3-9(2,6)7;;;;;;/h6-59,65,106-108H,60-64H2,1-5H3;5-37,42,66H,1,38-41H2,2-4H3;6-33,35H,34H2,1-5H3;2*6H,1H3;3H,1-2H3;6*1H4/q3*+1;;;;;;;;;.

What are the key properties of [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

[4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) has a molecular weight of 3898.71 g/mol, XLogP of 47.41, 61 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(N-[9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-3-yl]-4-methoxyanilino)phenyl]methanol;[4-(N-[6-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-9-[[4-[3-[4-[[3-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]-6-(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]imidazol-1-ium-1-yl]phenyl]methyl]carbazol-3-yl]-4-methylanilino)phenyl]methanol;methane;N-methylsulfonylmethanesulfonamide;3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is sourced from PubChem (CID 159793372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).