5-[(E)-2-dibenzofuran-2-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 126738796

IUPAC5-[(E)-2-dibenzofuran-2-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/c4ccc5oc6ccccc6c5c4)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)31-18-22-42-20-16-29-7-3-4-8-32(29)40(42)39(31)38-30(25)17-21-41-19-15-28(24-35(38)41)12-11-27-13-14-37-34(23-27)33-9-5-6-10-36(33)43-37;2*2-1(3,4)8(5,6)7/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;
InChIKeyDKFMVXZGHHHOHA-YHPRVSEPSA-L
MW854.85 g/mol
LogP8.65
Rot. Bonds2

About 5-[(E)-2-dibenzofuran-2-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-2-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 126738796) has the molecular formula C42H32F6N2O7S2 and a molecular weight of 854.85 g/mol. Its IUPAC name is 5-[(E)-2-dibenzofuran-2-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-2-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 CID126738796
Molecular FormulaC42H32F6N2O7S2
Molecular Weight854.85 g/mol
Exact Mass854.16
IUPAC Name5-[(E)-2-dibenzofuran-2-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/c4ccc5oc6ccccc6c5c4)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)31-18-22-42-20-16-29-7-3-4-8-32(29)40(42)39(31)38-30(25)17-21-41-19-15-28(24-35(38)41)12-11-27-13-14-37-34(23-27)33-9-5-6-10-36(33)43-37;2*2-1(3,4)8(5,6)7/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;
InChIKeyDKFMVXZGHHHOHA-YHPRVSEPSA-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-2-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-2-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 126738796) is 5-[(E)-2-dibenzofuran-2-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-2-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-2-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/c4ccc5oc6ccccc6c5c4)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-2-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 DKFMVXZGHHHOHA-YHPRVSEPSA-L. The full InChI is InChI=1S/C40H32N2O.2CHF3O3S/c1-25-26(2)31-18-22-42-20-16-29-7-3-4-8-32(29)40(42)39(31)38-30(25)17-21-41-19-15-28(24-35(38)41)12-11-27-13-14-37-34(23-27)33-9-5-6-10-36(33)43-37;2*2-1(3,4)8(5,6)7/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;.
What are the key properties of 5-[(E)-2-dibenzofuran-2-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-2-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-2-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 126738796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).