5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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)

C34H30F6N6O6S2 — CID 126738810

IUPAC5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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)
SMILESCc1[nH]cnc1/C=C/c1cc(/C=C/c2nc[nH]c2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H29N6.2CHF3O3S/c1-21-27(35-19-33-21)10-6-23-17-26(9-11-28-22(2)34-20-36-28)38-16-13-25-8-7-24-12-15-37-14-4-3-5-29(37)31(24)32(25)30(38)18-23;2*2-1(3,4)8(5,6)7/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35,36);2*(H,5,6,7)/q+1;;/p-1
InChIKeyRWFSGGJCGLQPAI-UHFFFAOYSA-M
MW796.77 g/mol
LogP5.21
Rot. Bonds4

About 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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 126738810) has the molecular formula C34H30F6N6O6S2 and a molecular weight of 796.77 g/mol. Its IUPAC name is 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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 CID126738810
Molecular FormulaC34H30F6N6O6S2
Molecular Weight796.77 g/mol
Exact Mass796.16
IUPAC Name5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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)
SMILESCc1[nH]cnc1/C=C/c1cc(/C=C/c2nc[nH]c2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H29N6.2CHF3O3S/c1-21-27(35-19-33-21)10-6-23-17-26(9-11-28-22(2)34-20-36-28)38-16-13-25-8-7-24-12-15-37-14-4-3-5-29(37)31(24)32(25)30(38)18-23;2*2-1(3,4)8(5,6)7/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35,36);2*(H,5,6,7)/q+1;;/p-1
InChIKeyRWFSGGJCGLQPAI-UHFFFAOYSA-M
XLogP5.21
TPSA179.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.77
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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 126738810) is 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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 Cc1[nH]cnc1/C=C/c1cc(/C=C/c2nc[nH]c2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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 RWFSGGJCGLQPAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N6.2CHF3O3S/c1-21-27(35-19-33-21)10-6-23-17-26(9-11-28-22(2)34-20-36-28)38-16-13-25-8-7-24-12-15-37-14-4-3-5-29(37)31(24)32(25)30(38)18-23;2*2-1(3,4)8(5,6)7/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35,36);2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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-bis[(E)-2-(5-methyl-1H-imidazol-4-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 796.77 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(E)-2-(5-methyl-1H-imidazol-4-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 126738810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).