5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C42H32F6N2O7S2 — CID 126738800

IUPAC5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2O.2CHF3O3S/c1-25-26(2)31-19-23-42-21-17-28-8-3-4-10-32(28)39(42)38(31)37-30(25)18-22-41-20-16-27(24-35(37)41)14-15-29-9-7-12-34-33-11-5-6-13-36(33)43-40(29)34;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;
InChIKeyDPAAMHHEKKVZPO-NSKUCRDLSA-L
MW854.85 g/mol
LogP8.65
Rot. Bonds2

About 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 126738800) has the molecular formula C42H32F6N2O7S2 and a molecular weight of 854.85 g/mol. Its IUPAC name is 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID126738800
Molecular FormulaC42H32F6N2O7S2
Molecular Weight854.85 g/mol
Exact Mass854.16
IUPAC Name5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2O.2CHF3O3S/c1-25-26(2)31-19-23-42-21-17-28-8-3-4-10-32(28)39(42)38(31)37-30(25)18-22-41-20-16-27(24-35(37)41)14-15-29-9-7-12-34-33-11-5-6-13-36(33)43-40(29)34;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;
InChIKeyDPAAMHHEKKVZPO-NSKUCRDLSA-L
XLogP8.65
TPSA135.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 58.65
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-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 126738800) is 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4cccc5c4oc4ccccc45)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is DPAAMHHEKKVZPO-NSKUCRDLSA-L. The full InChI is InChI=1S/C40H32N2O.2CHF3O3S/c1-25-26(2)31-19-23-42-21-17-28-8-3-4-10-32(28)39(42)38(31)37-30(25)18-22-41-20-16-27(24-35(37)41)14-15-29-9-7-12-34-33-11-5-6-13-36(33)43-40(29)34;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;.
What are the key properties of 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 854.85 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).