5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C36H28Br2F6N2O6S4 — CID 126738891

IUPAC5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(Br)s4)cc1-3)-c1cccc(/C=C/c3ccc(Br)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H28Br2N2S2.2CHF3O3S/c1-21-22(2)28-16-19-38-24(7-9-26-11-13-32(36)40-26)4-3-5-29(38)33(28)34-27(21)15-18-37-17-14-23(20-30(34)37)6-8-25-10-12-31(35)39-25;2*2-1(3,4)8(5,6)7/h3-14,17,20H,15-16,18-19H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b8-6+,9-7+;;
InChIKeyVYVNKOFIODEEJS-IWBCLEKBSA-L
MW986.69 g/mol
LogP9.42
Rot. Bonds4

About 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738891) has the molecular formula C36H28Br2F6N2O6S4 and a molecular weight of 986.69 g/mol. Its IUPAC name is 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738891
Molecular FormulaC36H28Br2F6N2O6S4
Molecular Weight986.69 g/mol
Exact Mass983.91
IUPAC Name5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(Br)s4)cc1-3)-c1cccc(/C=C/c3ccc(Br)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H28Br2N2S2.2CHF3O3S/c1-21-22(2)28-16-19-38-24(7-9-26-11-13-32(36)40-26)4-3-5-29(38)33(28)34-27(21)15-18-37-17-14-23(20-30(34)37)6-8-25-10-12-31(35)39-25;2*2-1(3,4)8(5,6)7/h3-14,17,20H,15-16,18-19H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b8-6+,9-7+;;
InChIKeyVYVNKOFIODEEJS-IWBCLEKBSA-L
XLogP9.42
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.69
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738891) is 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(Br)s4)cc1-3)-c1cccc(/C=C/c3ccc(Br)s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is VYVNKOFIODEEJS-IWBCLEKBSA-L. The full InChI is InChI=1S/C34H28Br2N2S2.2CHF3O3S/c1-21-22(2)28-16-19-38-24(7-9-26-11-13-32(36)40-26)4-3-5-29(38)33(28)34-27(21)15-18-37-17-14-23(20-30(34)37)6-8-25-10-12-31(35)39-25;2*2-1(3,4)8(5,6)7/h3-14,17,20H,15-16,18-19H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b8-6+,9-7+;;.
What are the key properties of 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 986.69 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).