5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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)

C40H36F6N4O10S2 — CID 126738830

IUPAC5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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)
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[n+]2CC4)CC3)c(OC)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H36N4O4.2CHF3O3S/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyGAOKNAAKYFCUJC-UHFFFAOYSA-L
MW910.87 g/mol
LogP5.98
Rot. Bonds8

About 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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 126738830) has the molecular formula C40H36F6N4O10S2 and a molecular weight of 910.87 g/mol. Its IUPAC name is 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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 CID126738830
Molecular FormulaC40H36F6N4O10S2
Molecular Weight910.87 g/mol
Exact Mass910.18
IUPAC Name5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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)
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[n+]2CC4)CC3)c(OC)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H36N4O4.2CHF3O3S/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyGAOKNAAKYFCUJC-UHFFFAOYSA-L
XLogP5.98
TPSA184.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.87
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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 126738830) is 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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 COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5ccc(OC)nc5OC)cc[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 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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 GAOKNAAKYFCUJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H36N4O4.2CHF3O3S/c1-43-33-13-11-29(37(39-33)45-3)7-5-25-15-19-41-21-17-27-9-10-28-18-22-42-20-16-26(24-32(42)36(28)35(27)31(41)23-25)6-8-30-12-14-34(44-2)40-38(30)46-4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23-24H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)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 910.87 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[(E)-2-(2,6-dimethoxy-3-pyridinyl)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 126738830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).