12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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)

C36H30F6N2O6S4 — CID 126738817

IUPAC12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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/c4ccsc4)cc1-3)-c1cccc(/C=C/c3ccsc3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H30N2S2.2CHF3O3S/c1-23-24(2)30-12-17-36-28(9-8-27-14-19-38-22-27)4-3-5-31(36)33(30)34-29(23)11-16-35-15-10-25(20-32(34)35)6-7-26-13-18-37-21-26;2*2-1(3,4)8(5,6)7/h3-10,13-15,18-22H,11-12,16-17H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+,9-8+;;
InChIKeyNIKHIQQNPHVHBP-SJECSMLBSA-L
MW828.90 g/mol
LogP7.89
Rot. Bonds4

About 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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)

12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 126738817) has the molecular formula C36H30F6N2O6S4 and a molecular weight of 828.90 g/mol. Its IUPAC name is 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 Name12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 CID126738817
Molecular FormulaC36H30F6N2O6S4
Molecular Weight828.90 g/mol
Exact Mass828.09
IUPAC Name12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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/c4ccsc4)cc1-3)-c1cccc(/C=C/c3ccsc3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H30N2S2.2CHF3O3S/c1-23-24(2)30-12-17-36-28(9-8-27-14-19-38-22-27)4-3-5-31(36)33(30)34-29(23)11-16-35-15-10-25(20-32(34)35)6-7-26-13-18-37-21-26;2*2-1(3,4)8(5,6)7/h3-10,13-15,18-22H,11-12,16-17H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+,9-8+;;
InChIKeyNIKHIQQNPHVHBP-SJECSMLBSA-L
XLogP7.89
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 57.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 126738817) is 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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/c4ccsc4)cc1-3)-c1cccc(/C=C/c3ccsc3)[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-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 NIKHIQQNPHVHBP-SJECSMLBSA-L. The full InChI is InChI=1S/C34H30N2S2.2CHF3O3S/c1-23-24(2)30-12-17-36-28(9-8-27-14-19-38-22-27)4-3-5-31(36)33(30)34-29(23)11-16-35-15-10-25(20-32(34)35)6-7-26-13-18-37-21-26;2*2-1(3,4)8(5,6)7/h3-10,13-15,18-22H,11-12,16-17H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+,9-8+;;.
What are the key properties of 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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)?
12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 828.90 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-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 126738817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).