12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C36H34F6N6O6S2 — CID 126738865

IUPAC12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cccc(/C=C/c4nc[nH]c4C)[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N6.2CHF3O3S/c1-21-22(2)28-14-17-40-26(9-11-30-24(4)36-20-38-30)6-5-7-31(40)33(28)34-27(21)13-16-39-15-12-25(18-32(34)39)8-10-29-23(3)35-19-37-29;2*2-1(3,4)8(5,6)7/h5-12,15,18-20H,13-14,16-17H2,1-4H3;2*(H,5,6,7)
InChIKeyPSOXFBUXIHPROY-UHFFFAOYSA-N
MW824.83 g/mol
LogP5.83
Rot. Bonds4

About 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738865) has the molecular formula C36H34F6N6O6S2 and a molecular weight of 824.83 g/mol. Its IUPAC name is 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738865
Molecular FormulaC36H34F6N6O6S2
Molecular Weight824.83 g/mol
Exact Mass824.19
IUPAC Name12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cccc(/C=C/c4nc[nH]c4C)[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N6.2CHF3O3S/c1-21-22(2)28-14-17-40-26(9-11-30-24(4)36-20-38-30)6-5-7-31(40)33(28)34-27(21)13-16-39-15-12-25(18-32(34)39)8-10-29-23(3)35-19-37-29;2*2-1(3,4)8(5,6)7/h5-12,15,18-20H,13-14,16-17H2,1-4H3;2*(H,5,6,7)
InChIKeyPSOXFBUXIHPROY-UHFFFAOYSA-N
XLogP5.83
TPSA179.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.83
LogP ≤ 55.83
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'}

Analyze 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738865) is 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is Cc1[nH]cnc1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cccc(/C=C/c4nc[nH]c4C)[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is PSOXFBUXIHPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6.2CHF3O3S/c1-21-22(2)28-14-17-40-26(9-11-30-24(4)36-20-38-30)6-5-7-31(40)33(28)34-27(21)13-16-39-15-12-25(18-32(34)39)8-10-29-23(3)35-19-37-29;2*2-1(3,4)8(5,6)7/h5-12,15,18-20H,13-14,16-17H2,1-4H3;2*(H,5,6,7).
What are the key properties of 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 824.83 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-5,18-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),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).