12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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)

C40H32F6N2O6S3 — CID 126738848

IUPAC12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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(-c4ccccc4)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H32N2S.2CHF3O3S/c1-25-26(2)32-20-23-39-22-19-27-9-6-7-13-33(27)38(39)37(32)36-31(25)21-24-40-29(12-8-14-34(36)40)15-16-30-17-18-35(41-30)28-10-4-3-5-11-28;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/b16-15+;;
InChIKeyXZZASJPHXNYKFC-VRZXRVJBSA-L
MW846.89 g/mol
LogP8.48
Rot. Bonds3

About 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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-phenylthiophen-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 126738848) has the molecular formula C40H32F6N2O6S3 and a molecular weight of 846.89 g/mol. Its IUPAC name is 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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-phenylthiophen-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 CID126738848
Molecular FormulaC40H32F6N2O6S3
Molecular Weight846.89 g/mol
Exact Mass846.13
IUPAC Name12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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(-c4ccccc4)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H32N2S.2CHF3O3S/c1-25-26(2)32-20-23-39-22-19-27-9-6-7-13-33(27)38(39)37(32)36-31(25)21-24-40-29(12-8-14-34(36)40)15-16-30-17-18-35(41-30)28-10-4-3-5-11-28;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/b16-15+;;
InChIKeyXZZASJPHXNYKFC-VRZXRVJBSA-L
XLogP8.48
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.89
LogP ≤ 58.48
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 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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-phenylthiophen-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-phenylthiophen-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 126738848) is 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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-phenylthiophen-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-phenylthiophen-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(-c4ccccc4)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-phenylthiophen-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 XZZASJPHXNYKFC-VRZXRVJBSA-L. The full InChI is InChI=1S/C38H32N2S.2CHF3O3S/c1-25-26(2)32-20-23-39-22-19-27-9-6-7-13-33(27)38(39)37(32)36-31(25)21-24-40-29(12-8-14-34(36)40)15-16-30-17-18-35(41-30)28-10-4-3-5-11-28;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/b16-15+;;.
What are the key properties of 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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-phenylthiophen-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 846.89 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-7-[(E)-2-(5-phenylthiophen-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 126738848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).