19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C42H32F6N2O6S3 — CID 118540981

IUPAC19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccccc1-3)-c1c3ccccc3c(/C=C/c3cccc4c3sc3ccccc34)c[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2S.2CHF3O3S/c1-25-26(2)30-20-23-42-24-28(18-17-27-10-9-14-34-32-12-5-6-16-36(32)43-40(27)34)31-11-3-4-13-33(31)39(42)38(30)37-29(25)19-22-41-21-8-7-15-35(37)41;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/b18-17+;;
InChIKeyXZMHXKBADRAPEU-QIKYXUGXSA-L
MW870.92 g/mol
LogP9.12
Rot. Bonds2

About 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118540981) has the molecular formula C42H32F6N2O6S3 and a molecular weight of 870.92 g/mol. Its IUPAC name is 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118540981
Molecular FormulaC42H32F6N2O6S3
Molecular Weight870.92 g/mol
Exact Mass870.13
IUPAC Name19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccccc1-3)-c1c3ccccc3c(/C=C/c3cccc4c3sc3ccccc34)c[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H32N2S.2CHF3O3S/c1-25-26(2)30-20-23-42-24-28(18-17-27-10-9-14-34-32-12-5-6-16-36(32)43-40(27)34)31-11-3-4-13-33(31)39(42)38(30)37-29(25)19-22-41-21-8-7-15-35(37)41;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/b18-17+;;
InChIKeyXZMHXKBADRAPEU-QIKYXUGXSA-L
XLogP9.12
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.92
LogP ≤ 59.12
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'}

Analyze 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 118540981) is 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccccc1-3)-c1c3ccccc3c(/C=C/c3cccc4c3sc3ccccc34)c[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is XZMHXKBADRAPEU-QIKYXUGXSA-L. The full InChI is InChI=1S/C40H32N2S.2CHF3O3S/c1-25-26(2)30-20-23-42-24-28(18-17-27-10-9-14-34-32-12-5-6-16-36(32)43-40(27)34)31-11-3-4-13-33(31)39(42)38(30)37-29(25)19-22-41-21-8-7-15-35(37)41;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/b18-17+;;.
What are the key properties of 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 870.92 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118540981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).