12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

C56H44F6N4O6S2 — CID 126738777

About 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738777) has the molecular formula C56H44F6N4O6S2 and a molecular weight of 1047.11 g/mol. Its IUPAC name is 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
• PubChem CID: 126738777
• Molecular Formula: C56H44F6N4O6S2
• Molecular Weight: 1047.11 g/mol
• Exact Mass: 1046.26
• IUPAC Name: 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
• SMILES: Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4c(-c5ccccc5)[nH]c5ccccc45)cc1-3)-c1cc(/C=C/c3c(-c4ccccc4)[nH]c4ccccc34)cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C54H42N4.2CHF3O3S/c1-35-36(2)42-28-32-58-30-26-38(22-24-46-44-18-10-12-20-48(44)56-54(46)40-15-7-4-8-16-40)34-50(58)52(42)51-41(35)27-31-57-29-25-37(33-49(51)57)21-23-45-43-17-9-11-19-47(43)55-53(45)39-13-5-3-6-14-39;2*2-1(3,4)8(5,6)7/h3-26,29-30,33-34H,27-28,31-32H2,1-2H3;2*(H,5,6,7)
• InChIKey: ZEWUZDYBAOGOSR-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 153.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.11
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?

The IUPAC name of 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (CID 126738777) is 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).

What is the SMILES notation for 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?

The canonical SMILES for 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4c(-c5ccccc5)[nH]c5ccccc45)cc1-3)-c1cc(/C=C/c3c(-c4ccccc4)[nH]c4ccccc34)cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?

The InChIKey is ZEWUZDYBAOGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4.2CHF3O3S/c1-35-36(2)42-28-32-58-30-26-38(22-24-46-44-18-10-12-20-48(44)56-54(46)40-15-7-4-8-16-40)34-50(58)52(42)51-41(35)27-31-57-29-25-37(33-49(51)57)21-23-45-43-17-9-11-19-47(43)55-53(45)39-13-5-3-6-14-39;2*2-1(3,4)8(5,6)7/h3-26,29-30,33-34H,27-28,31-32H2,1-2H3;2*(H,5,6,7).

What are the key properties of 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?

12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 1047.11 g/mol, XLogP of 12.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,13-dimethyl-5,20-bis[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).