5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

C34H30F6N6O6S2 — CID 126738808

IUPAC5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4nc[nH]c4C)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N6.2CHF3O3S/c1-21-27(35-19-33-21)7-3-23-9-13-37-15-11-25-5-6-26-12-16-38-14-10-24(4-8-28-22(2)34-20-36-28)18-30(38)32(26)31(25)29(37)17-23;2*2-1(3,4)8(5,6)7/h3-10,13-14,17-20H,11-12,15-16H2,1-2H3;2*(H,5,6,7)
InChIKeyMFLHATMSMHZEBK-UHFFFAOYSA-N
MW796.77 g/mol
LogP5.21
Rot. Bonds4

About 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738808) has the molecular formula C34H30F6N6O6S2 and a molecular weight of 796.77 g/mol. Its IUPAC name is 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738808
Molecular FormulaC34H30F6N6O6S2
Molecular Weight796.77 g/mol
Exact Mass796.16
IUPAC Name5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4nc[nH]c4C)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N6.2CHF3O3S/c1-21-27(35-19-33-21)7-3-23-9-13-37-15-11-25-5-6-26-12-16-38-14-10-24(4-8-28-22(2)34-20-36-28)18-30(38)32(26)31(25)29(37)17-23;2*2-1(3,4)8(5,6)7/h3-10,13-14,17-20H,11-12,15-16H2,1-2H3;2*(H,5,6,7)
InChIKeyMFLHATMSMHZEBK-UHFFFAOYSA-N
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': '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 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (CID 126738808) is 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is Cc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4nc[nH]c4C)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is MFLHATMSMHZEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6.2CHF3O3S/c1-21-27(35-19-33-21)7-3-23-9-13-37-15-11-25-5-6-26-12-16-38-14-10-24(4-8-28-22(2)34-20-36-28)18-30(38)32(26)31(25)29(37)17-23;2*2-1(3,4)8(5,6)7/h3-10,13-14,17-20H,11-12,15-16H2,1-2H3;2*(H,5,6,7).
What are the key properties of 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
5,20-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(8),4,6,12,17(22),18,20-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 5,20-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(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).