bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)

C75H67F12N5O16S4 — CID 139185712

About bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)

bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate) (PubChem CID 139185712) has the molecular formula C75H67F12N5O16S4 and a molecular weight of 1650.62 g/mol. Its IUPAC name is bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139185712
• Molecular Formula: C75H67F12N5O16S4
• Molecular Weight: 1650.62 g/mol
• Exact Mass: 1649.33
• IUPAC Name: bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)
• SMILES: COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.C[N+](=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C35H32N2O.4CHF3O3S.CH3NO2/c2*1-23-24(2)30-17-21-37-19-15-27-6-4-5-7-31(27)35(37)34(30)33-29(23)16-20-36-18-14-26(22-32(33)36)9-8-25-10-12-28(38-3)13-11-25;4*2-1(3,4)8(5,6)7;1-2(3)4/h2*4-15,18-19,22H,16-17,20-21H2,1-3H3;4*(H,5,6,7);1H3/q2*+2;;;;;/p-4/b2*9-8+
• InChIKey: VPUGKJWRJVOQIM-ZYNWTWTCSA-J
• XLogP: 13.41
• TPSA: 305.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.62
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)?

The IUPAC name of bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate) (CID 139185712) is bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate) is COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.C[N+](=O)[O-].O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)?

The InChIKey is VPUGKJWRJVOQIM-ZYNWTWTCSA-J. The full InChI is InChI=1S/2C35H32N2O.4CHF3O3S.CH3NO2/c2*1-23-24(2)30-17-21-37-19-15-27-6-4-5-7-31(27)35(37)34(30)33-29(23)16-20-36-18-14-26(22-32(33)36)9-8-25-10-12-28(38-3)13-11-25;4*2-1(3,4)8(5,6)7;1-2(3)4/h2*4-15,18-19,22H,16-17,20-21H2,1-3H3;4*(H,5,6,7);1H3/q2*+2;;;;;/p-4/b2*9-8+;;;;;.

What are the key properties of bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)?

bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1650.62 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139185712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).