5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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)

C33H28F6N2O7S2 — CID 118539900

IUPAC5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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)
SMILESCOc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H28N2O.2CHF3O3S/c1-34-27-13-9-23(10-14-27)6-2-3-7-24-15-19-33-21-17-26-12-11-25-16-20-32-18-5-4-8-28(32)30(25)31(26)29(33)22-24;2*2-1(3,4)8(5,6)7/h2-15,18-19,22H,16-17,20-21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-2+,7-3+;;
InChIKeyZPIYGJHYMZVHNG-BXBBUBQSSA-L
MW742.72 g/mol
LogP5.55
Rot. Bonds4

About 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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)

5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 118539900) has the molecular formula C33H28F6N2O7S2 and a molecular weight of 742.72 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 Name5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 CID118539900
Molecular FormulaC33H28F6N2O7S2
Molecular Weight742.72 g/mol
Exact Mass742.12
IUPAC Name5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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)
SMILESCOc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H28N2O.2CHF3O3S/c1-34-27-13-9-23(10-14-27)6-2-3-7-24-15-19-33-21-17-26-12-11-25-16-20-32-18-5-4-8-28(32)30(25)31(26)29(33)22-24;2*2-1(3,4)8(5,6)7/h2-15,18-19,22H,16-17,20-21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-2+,7-3+;;
InChIKeyZPIYGJHYMZVHNG-BXBBUBQSSA-L
XLogP5.55
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.72
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 118539900) is 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 COc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 ZPIYGJHYMZVHNG-BXBBUBQSSA-L. The full InChI is InChI=1S/C31H28N2O.2CHF3O3S/c1-34-27-13-9-23(10-14-27)6-2-3-7-24-15-19-33-21-17-26-12-11-25-16-20-32-18-5-4-8-28(32)30(25)31(26)29(33)22-24;2*2-1(3,4)8(5,6)7/h2-15,18-19,22H,16-17,20-21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-2+,7-3+;;.
What are the key properties of 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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)?
5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 742.72 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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 118539900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).