7-[(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 126738857

IUPAC7-[(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+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3sc3ccccc34)[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)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34;2*2-1(3,4)8(5,6)7/h3-19,22H,20-21,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b18-17+;;
InChIKeyWABFUTVUDVRGRJ-QIKYXUGXSA-L
MW870.92 g/mol
LogP9.12
Rot. Bonds2

About 7-[(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)

7-[(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 126738857) has the molecular formula C42H32F6N2O6S3 and a molecular weight of 870.92 g/mol. Its IUPAC name is 7-[(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 Name7-[(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 CID126738857
Molecular FormulaC42H32F6N2O6S3
Molecular Weight870.92 g/mol
Exact Mass870.13
IUPAC Name7-[(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+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3sc3ccccc34)[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)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34;2*2-1(3,4)8(5,6)7/h3-19,22H,20-21,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b18-17+;;
InChIKeyWABFUTVUDVRGRJ-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 7-[(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 7-[(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 7-[(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 126738857) is 7-[(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 7-[(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 7-[(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+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3sc3ccccc34)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 7-[(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 WABFUTVUDVRGRJ-QIKYXUGXSA-L. The full InChI is InChI=1S/C40H32N2S.2CHF3O3S/c1-25-26(2)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34;2*2-1(3,4)8(5,6)7/h3-19,22H,20-21,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b18-17+;;.
What are the key properties of 7-[(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)?
7-[(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 7-[(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 126738857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).