5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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)

C40H40F6N2O6S3 — CID 126738823

IUPAC5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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)
SMILESCCCCCCc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H40N2S.2CHF3O3S/c1-4-5-6-7-11-30-15-16-31(41-30)14-13-28-17-21-39-23-19-32-26(2)27(3)33-20-24-40-22-18-29-10-8-9-12-34(29)38(40)37(33)36(32)35(39)25-28;2*2-1(3,4)8(5,6)7/h8-10,12-18,21-22,25H,4-7,11,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-13+;;
InChIKeyYAJMNWNLAREQSU-QDBORUFSSA-L
MW854.96 g/mol
LogP8.94
Rot. Bonds7

About 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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 126738823) has the molecular formula C40H40F6N2O6S3 and a molecular weight of 854.96 g/mol. Its IUPAC name is 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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 CID126738823
Molecular FormulaC40H40F6N2O6S3
Molecular Weight854.96 g/mol
Exact Mass854.20
IUPAC Name5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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)
SMILESCCCCCCc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H40N2S.2CHF3O3S/c1-4-5-6-7-11-30-15-16-31(41-30)14-13-28-17-21-39-23-19-32-26(2)27(3)33-20-24-40-22-18-29-10-8-9-12-34(29)38(40)37(33)36(32)35(39)25-28;2*2-1(3,4)8(5,6)7/h8-10,12-18,21-22,25H,4-7,11,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-13+;;
InChIKeyYAJMNWNLAREQSU-QDBORUFSSA-L
XLogP8.94
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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 126738823) is 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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 CCCCCCc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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 YAJMNWNLAREQSU-QDBORUFSSA-L. The full InChI is InChI=1S/C38H40N2S.2CHF3O3S/c1-4-5-6-7-11-30-15-16-31(41-30)14-13-28-17-21-39-23-19-32-26(2)27(3)33-20-24-40-22-18-29-10-8-9-12-34(29)38(40)37(33)36(32)35(39)25-28;2*2-1(3,4)8(5,6)7/h8-10,12-18,21-22,25H,4-7,11,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-13+;;.
What are the key properties of 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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-(5-hexylthiophen-2-yl)ethenyl]-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 854.96 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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 126738823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).