9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

C106H114F6N12O15S4+2 — CID 158969340

About 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (PubChem CID 158969340) has the molecular formula C106H114F6N12O15S4+2 and a molecular weight of 2038.40 g/mol. Its IUPAC name is 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

Molecular Properties

• Compound Name: 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• PubChem CID: 158969340
• Molecular Formula: C106H114F6N12O15S4+2
• Molecular Weight: 2038.40 g/mol
• Exact Mass: 2036.73
• IUPAC Name: 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• SMILES: C.C.C.C.COc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3CC[n+]2ccn(Cc3ccc(Cn4cc[n+](CCn5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6c6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)c4)cc3)c2)cc1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C98H90N10O7.2C2H4F3NO4S2.4CH4/c1-69-9-15-72(16-10-69)105(73-17-35-84(109-2)36-18-73)80-31-49-95-91(61-80)92-62-81(106(74-19-37-85(110-3)38-20-74)75-21-39-86(111-4)40-22-75)32-50-96(92)103(95)59-57-99-53-55-101(67-99)65-70-11-13-71(14-12-70)66-102-56-54-100(68-102)58-60-104-97-51-33-82(107(76-23-41-87(112-5)42-24-76)77-25-43-88(113-6)44-26-77)63-93(97)94-64-83(34-52-98(94)104)108(78-27-45-89(114-7)46-28-78)79-29-47-90(115-8)48-30-79;2*1-11(7,8)6-12(9,10)2(3,4)5;;;;/h9-56,61-64,67-68H,57-60,65-66H2,1-8H3;2*6H,1H3;4*1H4/q+2
• InChIKey: MQJQSMXPLYFRGR-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 265.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.40
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The IUPAC name of 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (CID 158969340) is 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

What is the SMILES notation for 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The canonical SMILES for 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is C.C.C.C.COc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3CC[n+]2ccn(Cc3ccc(Cn4cc[n+](CCn5c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6c6cc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)ccc65)c4)cc3)c2)cc1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.

What is the InChIKey of 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The InChIKey is MQJQSMXPLYFRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H90N10O7.2C2H4F3NO4S2.4CH4/c1-69-9-15-72(16-10-69)105(73-17-35-84(109-2)36-18-73)80-31-49-95-91(61-80)92-62-81(106(74-19-37-85(110-3)38-20-74)75-21-39-86(111-4)40-22-75)32-50-96(92)103(95)59-57-99-53-55-101(67-99)65-70-11-13-71(14-12-70)66-102-56-54-100(68-102)58-60-104-97-51-33-82(107(76-23-41-87(112-5)42-24-76)77-25-43-88(113-6)44-26-77)63-93(97)94-64-83(34-52-98(94)104)108(78-27-45-89(114-7)46-28-78)79-29-47-90(115-8)48-30-79;2*1-11(7,8)6-12(9,10)2(3,4)5;;;;/h9-56,61-64,67-68H,57-60,65-66H2,1-8H3;2*6H,1H3;4*1H4/q+2;;;;;;.

What are the key properties of 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) has a molecular weight of 2038.40 g/mol, XLogP of 23.14, 33 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[[4-[[3-[2-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]ethyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]ethyl]-3-N,6-N,6-N-tris(4-methoxyphenyl)-3-N-(4-methylphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is sourced from PubChem (CID 158969340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).