5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid

C51H39F3N2O5S+2 — CID 135145221

IUPAC5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1cc(/C=C/c3cccc4c3oc3ccccc34)cc[n+]1CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C50H38N2O2.CHF3O3S/c1-31-32(2)38-24-28-52-26-22-34(18-20-36-10-8-14-42-40-12-4-6-16-46(40)54-50(36)42)30-44(52)48(38)47-37(31)23-27-51-25-21-33(29-43(47)51)17-19-35-9-7-13-41-39-11-3-5-15-45(39)53-49(35)41;2-1(3,4)8(5,6)7/h3-22,25-26,29-30H,23-24,27-28H2,1-2H3;(H,5,6,7)/q+2;/b19-17+,20-18+;
InChIKeyBHCRRGDEUXWAND-ZGWGUCJNSA-N
MW848.94 g/mol
LogP11.86
Rot. Bonds4

About 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid

5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid (PubChem CID 135145221) has the molecular formula C51H39F3N2O5S+2 and a molecular weight of 848.94 g/mol. Its IUPAC name is 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid
PubChem CID135145221
Molecular FormulaC51H39F3N2O5S+2
Molecular Weight848.94 g/mol
Exact Mass848.25
IUPAC Name5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1cc(/C=C/c3cccc4c3oc3ccccc34)cc[n+]1CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C50H38N2O2.CHF3O3S/c1-31-32(2)38-24-28-52-26-22-34(18-20-36-10-8-14-42-40-12-4-6-16-46(40)54-50(36)42)30-44(52)48(38)47-37(31)23-27-51-25-21-33(29-43(47)51)17-19-35-9-7-13-41-39-11-3-5-15-45(39)53-49(35)41;2-1(3,4)8(5,6)7/h3-22,25-26,29-30H,23-24,27-28H2,1-2H3;(H,5,6,7)/q+2;/b19-17+,20-18+;
InChIKeyBHCRRGDEUXWAND-ZGWGUCJNSA-N
XLogP11.86
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid?
The IUPAC name of 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid (CID 135145221) is 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid.
What is the SMILES notation for 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid?
The canonical SMILES for 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1cc(/C=C/c3cccc4c3oc3ccccc34)cc[n+]1CC2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid?
The InChIKey is BHCRRGDEUXWAND-ZGWGUCJNSA-N. The full InChI is InChI=1S/C50H38N2O2.CHF3O3S/c1-31-32(2)38-24-28-52-26-22-34(18-20-36-10-8-14-42-40-12-4-6-16-46(40)54-50(36)42)30-44(52)48(38)47-37(31)23-27-51-25-21-33(29-43(47)51)17-19-35-9-7-13-41-39-11-3-5-15-45(39)53-49(35)41;2-1(3,4)8(5,6)7/h3-22,25-26,29-30H,23-24,27-28H2,1-2H3;(H,5,6,7)/q+2;/b19-17+,20-18+;.
What are the key properties of 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid?
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid has a molecular weight of 848.94 g/mol, XLogP of 11.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-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(22),18,20-nonaene;trifluoromethanesulfonic acid is sourced from PubChem (CID 135145221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).