5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C66H54F6N6O6S2 — CID 126738788

IUPAC5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cc(/C=C/c2cc(/C=C/c3cn(C)c4ccccc34)[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc(/C=C/c5cn(C)c6ccccc56)[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C64H54N6.2CHF3O3S/c1-65-39-47(53-13-5-9-17-57(53)65)23-21-43-35-51(29-27-49-41-67(3)59-19-11-7-15-55(49)59)69-33-31-45-25-26-46-32-34-70-52(30-28-50-42-68(4)60-20-12-8-16-56(50)60)36-44(38-62(70)64(46)63(45)61(69)37-43)22-24-48-40-66(2)58-18-10-6-14-54(48)58;2*2-1(3,4)8(5,6)7/h5-30,35-42H,31-34H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUQEGVJMTHMDPEA-UHFFFAOYSA-L
MW1205.32 g/mol
LogP13.46
Rot. Bonds8

About 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738788) has the molecular formula C66H54F6N6O6S2 and a molecular weight of 1205.32 g/mol. Its IUPAC name is 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738788
Molecular FormulaC66H54F6N6O6S2
Molecular Weight1205.32 g/mol
Exact Mass1204.35
IUPAC Name5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cc(/C=C/c2cc(/C=C/c3cn(C)c4ccccc34)[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc(/C=C/c5cn(C)c6ccccc56)[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C64H54N6.2CHF3O3S/c1-65-39-47(53-13-5-9-17-57(53)65)23-21-43-35-51(29-27-49-41-67(3)59-19-11-7-15-55(49)59)69-33-31-45-25-26-46-32-34-70-52(30-28-50-42-68(4)60-20-12-8-16-56(50)60)36-44(38-62(70)64(46)63(45)61(69)37-43)22-24-48-40-66(2)58-18-10-6-14-54(48)58;2*2-1(3,4)8(5,6)7/h5-30,35-42H,31-34H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUQEGVJMTHMDPEA-UHFFFAOYSA-L
XLogP13.46
TPSA141.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.32
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}

Analyze 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738788) is 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is Cn1cc(/C=C/c2cc(/C=C/c3cn(C)c4ccccc34)[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc(/C=C/c5cn(C)c6ccccc56)[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is UQEGVJMTHMDPEA-UHFFFAOYSA-L. The full InChI is InChI=1S/C64H54N6.2CHF3O3S/c1-65-39-47(53-13-5-9-17-57(53)65)23-21-43-35-51(29-27-49-41-67(3)59-19-11-7-15-55(49)59)69-33-31-45-25-26-46-32-34-70-52(30-28-50-42-68(4)60-20-12-8-16-56(50)60)36-44(38-62(70)64(46)63(45)61(69)37-43)22-24-48-40-66(2)58-18-10-6-14-54(48)58;2*2-1(3,4)8(5,6)7/h5-30,35-42H,31-34H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 1205.32 g/mol, XLogP of 13.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).