5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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)

C42H40F6N4O10S2 — CID 126738775

IUPAC5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2cccc(/C=C/c5ccc(OC)nc5OC)[n+]2CC4)CC3)c(OC)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H40N4O4.2CHF3O3S/c1-25-26(2)32-20-23-44-30(15-12-29-14-17-36(46-4)42-40(29)48-6)8-7-9-33(44)37(32)38-31(25)19-22-43-21-18-27(24-34(38)43)10-11-28-13-16-35(45-3)41-39(28)47-5;2*2-1(3,4)8(5,6)7/h7-18,21,24H,19-20,22-23H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyPQRGDLNDTUXTQZ-UHFFFAOYSA-L
MW938.92 g/mol
LogP6.59
Rot. Bonds8

About 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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)

5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 126738775) has the molecular formula C42H40F6N4O10S2 and a molecular weight of 938.92 g/mol. Its IUPAC name is 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 Name5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 CID126738775
Molecular FormulaC42H40F6N4O10S2
Molecular Weight938.92 g/mol
Exact Mass938.21
IUPAC Name5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2cccc(/C=C/c5ccc(OC)nc5OC)[n+]2CC4)CC3)c(OC)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H40N4O4.2CHF3O3S/c1-25-26(2)32-20-23-44-30(15-12-29-14-17-36(46-4)42-40(29)48-6)8-7-9-33(44)37(32)38-31(25)19-22-43-21-18-27(24-34(38)43)10-11-28-13-16-35(45-3)41-39(28)47-5;2*2-1(3,4)8(5,6)7/h7-18,21,24H,19-20,22-23H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyPQRGDLNDTUXTQZ-UHFFFAOYSA-L
XLogP6.59
TPSA184.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.92
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 126738775) is 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2cccc(/C=C/c5ccc(OC)nc5OC)[n+]2CC4)CC3)c(OC)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 PQRGDLNDTUXTQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40N4O4.2CHF3O3S/c1-25-26(2)32-20-23-44-30(15-12-29-14-17-36(46-4)42-40(29)48-6)8-7-9-33(44)37(32)38-31(25)19-22-43-21-18-27(24-34(38)43)10-11-28-13-16-35(45-3)41-39(28)47-5;2*2-1(3,4)8(5,6)7/h7-18,21,24H,19-20,22-23H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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)?
5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 938.92 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)ethenyl]-12,13-dimethyl-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 126738775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).