3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

C122H126F6N12O14S4+2 — CID 160799742

About 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)

3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (PubChem CID 160799742) has the molecular formula C122H126F6N12O14S4+2 and a molecular weight of 2226.68 g/mol. Its IUPAC name is 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

Molecular Properties

• Compound Name: 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• PubChem CID: 160799742
• Molecular Formula: C122H126F6N12O14S4+2
• Molecular Weight: 2226.68 g/mol
• Exact Mass: 2224.83
• IUPAC Name: 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
• SMILES: C.C.C.C.C=Cc1ccc(C[n+]2ccn(Cc3ccc(Cn4c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc54)cc3)c2)cc1.C=Cc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C=C)cc4)c4ccc(OC)cc4)ccc2n3-c2ccc(Cn3cc[n+](CC)c3)cc2)cc1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C60H54N5O4.C54H48N5O2.2C2H4F3NO4S2.4CH4/c1-6-43-7-9-44(10-8-43)39-61-35-36-62(42-61)40-45-11-13-46(14-12-45)41-63-59-33-23-51(64(47-15-25-53(66-2)26-16-47)48-17-27-54(67-3)28-18-48)37-57(59)58-38-52(24-34-60(58)63)65(49-19-29-55(68-4)30-20-49)50-21-31-56(69-5)32-22-50;1-6-39-9-15-42(16-10-39)57(44-21-27-49(60-4)28-22-44)47-25-31-53-51(35-47)52-36-48(58(43-17-11-40(7-2)12-18-43)45-23-29-50(61-5)30-24-45)26-32-54(52)59(53)46-19-13-41(14-20-46)37-56-34-33-55(8-3)38-56;2*1-11(7,8)6-12(9,10)2(3,4)5;;;;/h6-38,42H,1,39-41H2,2-5H3;6-7,9-36,38H,1-2,8,37H2,3-5H3;2*6H,1H3;4*1H4/q2*+1
• InChIKey: SEXDALOJDACVQT-UHFFFAOYSA-N
• XLogP: 28.14
• TPSA: 256.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.68
LogP ≤ 5	28.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The IUPAC name of 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) (CID 160799742) is 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide).

What is the SMILES notation for 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The canonical SMILES for 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is C.C.C.C.C=Cc1ccc(C[n+]2ccn(Cc3ccc(Cn4c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc54)cc3)c2)cc1.C=Cc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C=C)cc4)c4ccc(OC)cc4)ccc2n3-c2ccc(Cn3cc[n+](CC)c3)cc2)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 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

The InChIKey is SEXDALOJDACVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N5O4.C54H48N5O2.2C2H4F3NO4S2.4CH4/c1-6-43-7-9-44(10-8-43)39-61-35-36-62(42-61)40-45-11-13-46(14-12-45)41-63-59-33-23-51(64(47-15-25-53(66-2)26-16-47)48-17-27-54(67-3)28-18-48)37-57(59)58-38-52(24-34-60(58)63)65(49-19-29-55(68-4)30-20-49)50-21-31-56(69-5)32-22-50;1-6-39-9-15-42(16-10-39)57(44-21-27-49(60-4)28-22-44)47-25-31-53-51(35-47)52-36-48(58(43-17-11-40(7-2)12-18-43)45-23-29-50(61-5)30-24-45)26-32-54(52)59(53)46-19-13-41(14-20-46)37-56-34-33-55(8-3)38-56;2*1-11(7,8)6-12(9,10)2(3,4)5;;;;/h6-38,42H,1,39-41H2,2-5H3;6-7,9-36,38H,1-2,8,37H2,3-5H3;2*6H,1H3;4*1H4/q2*+1;;;;;;.

What are the key properties of 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)?

3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) has a molecular weight of 2226.68 g/mol, XLogP of 28.14, 35 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,6-N-bis(4-ethenylphenyl)-9-[4-[(3-ethylimidazol-3-ium-1-yl)methyl]phenyl]-3-N,6-N-bis(4-methoxyphenyl)carbazole-3,6-diamine;9-[[4-[[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine;methane;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide) is sourced from PubChem (CID 160799742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).