12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C42H32F6N2O6S5 — CID 126738814

IUPAC12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc(-c4ccc(-c5cccs5)s4)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2S3.2CHF3O3S/c1-25-26(2)31-19-22-41-21-18-27-7-3-4-9-32(27)40(41)39(31)38-30(25)20-23-42-28(8-5-10-33(38)42)12-13-29-14-15-36(44-29)37-17-16-35(45-37)34-11-6-24-43-34;2*2-1(3,4)8(5,6)7/h3-18,21,24H,19-20,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyUSPABMCEWWYPKH-HPAIREQNSA-L
MW935.05 g/mol
LogP10.27
Rot. Bonds4

About 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 126738814) has the molecular formula C42H32F6N2O6S5 and a molecular weight of 935.05 g/mol. Its IUPAC name is 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID126738814
Molecular FormulaC42H32F6N2O6S5
Molecular Weight935.05 g/mol
Exact Mass934.08
IUPAC Name12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc(-c4ccc(-c5cccs5)s4)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2S3.2CHF3O3S/c1-25-26(2)31-19-22-41-21-18-27-7-3-4-9-32(27)40(41)39(31)38-30(25)20-23-42-28(8-5-10-33(38)42)12-13-29-14-15-36(44-29)37-17-16-35(45-37)34-11-6-24-43-34;2*2-1(3,4)8(5,6)7/h3-18,21,24H,19-20,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyUSPABMCEWWYPKH-HPAIREQNSA-L
XLogP10.27
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.05
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 126738814) is 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc(-c4ccc(-c5cccs5)s4)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is USPABMCEWWYPKH-HPAIREQNSA-L. The full InChI is InChI=1S/C40H32N2S3.2CHF3O3S/c1-25-26(2)31-19-22-41-21-18-27-7-3-4-9-32(27)40(41)39(31)38-30(25)20-23-42-28(8-5-10-33(38)42)12-13-29-14-15-36(44-29)37-17-16-35(45-37)34-11-6-24-43-34;2*2-1(3,4)8(5,6)7/h3-18,21,24H,19-20,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;.
What are the key properties of 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 935.05 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-7-[(E)-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).