5-[(E)-2-(6-methoxynaphthalen-2-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)

C35H28F6N2O7S2 — CID 118539931

IUPAC5-[(E)-2-(6-methoxynaphthalen-2-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)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H28N2O.2CHF3O3S/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;2*2-1(3,4)8(5,6)7/h2-13,16-17,20-22H,14-15,18-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-5+;;
InChIKeyWLLGXASVMFJOOG-TXOOBNKBSA-L
MW766.74 g/mol
LogP6.14
Rot. Bonds3

About 5-[(E)-2-(6-methoxynaphthalen-2-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)

5-[(E)-2-(6-methoxynaphthalen-2-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 118539931) has the molecular formula C35H28F6N2O7S2 and a molecular weight of 766.74 g/mol. Its IUPAC name is 5-[(E)-2-(6-methoxynaphthalen-2-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 Name5-[(E)-2-(6-methoxynaphthalen-2-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 CID118539931
Molecular FormulaC35H28F6N2O7S2
Molecular Weight766.74 g/mol
Exact Mass766.12
IUPAC Name5-[(E)-2-(6-methoxynaphthalen-2-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)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H28N2O.2CHF3O3S/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;2*2-1(3,4)8(5,6)7/h2-13,16-17,20-22H,14-15,18-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-5+;;
InChIKeyWLLGXASVMFJOOG-TXOOBNKBSA-L
XLogP6.14
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(E)-2-(6-methoxynaphthalen-2-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 5-[(E)-2-(6-methoxynaphthalen-2-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 118539931) is 5-[(E)-2-(6-methoxynaphthalen-2-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 5-[(E)-2-(6-methoxynaphthalen-2-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 5-[(E)-2-(6-methoxynaphthalen-2-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 COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(6-methoxynaphthalen-2-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 WLLGXASVMFJOOG-TXOOBNKBSA-L. The full InChI is InChI=1S/C33H28N2O.2CHF3O3S/c1-36-29-12-11-27-20-23(7-8-28(27)22-29)5-6-24-13-17-35-19-15-26-10-9-25-14-18-34-16-3-2-4-30(34)32(25)33(26)31(35)21-24;2*2-1(3,4)8(5,6)7/h2-13,16-17,20-22H,14-15,18-19H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b6-5+;;.
What are the key properties of 5-[(E)-2-(6-methoxynaphthalen-2-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)?
5-[(E)-2-(6-methoxynaphthalen-2-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 766.74 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-methoxynaphthalen-2-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 118539931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).