5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C42H32F6N4O6S2 — CID 126738790

IUPAC5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H31N4.2CHF3O3S/c1-3-9-35-30(7-1)25-32(41-35)15-12-27-23-34(17-16-33-26-31-8-2-4-10-36(31)42-33)44-22-19-29-14-13-28-18-21-43-20-6-5-11-37(43)39(28)40(29)38(44)24-27;2*2-1(3,4)8(5,6)7/h1-17,20,23-26H,18-19,21-22H2,(H,41,42);2*(H,5,6,7)/q+1;;/p-1
InChIKeyUUFBUUOHRMXBQS-UHFFFAOYSA-M
MW866.86 g/mol
LogP8.11
Rot. Bonds4

About 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738790) has the molecular formula C42H32F6N4O6S2 and a molecular weight of 866.86 g/mol. Its IUPAC name is 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738790
Molecular FormulaC42H32F6N4O6S2
Molecular Weight866.86 g/mol
Exact Mass866.17
IUPAC Name5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H31N4.2CHF3O3S/c1-3-9-35-30(7-1)25-32(41-35)15-12-27-23-34(17-16-33-26-31-8-2-4-10-36(31)42-33)44-22-19-29-14-13-28-18-21-43-20-6-5-11-37(43)39(28)40(29)38(44)24-27;2*2-1(3,4)8(5,6)7/h1-17,20,23-26H,18-19,21-22H2,(H,41,42);2*(H,5,6,7)/q+1;;/p-1
InChIKeyUUFBUUOHRMXBQS-UHFFFAOYSA-M
XLogP8.11
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;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 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738790) is 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is UUFBUUOHRMXBQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H31N4.2CHF3O3S/c1-3-9-35-30(7-1)25-32(41-35)15-12-27-23-34(17-16-33-26-31-8-2-4-10-36(31)42-33)44-22-19-29-14-13-28-18-21-43-20-6-5-11-37(43)39(28)40(29)38(44)24-27;2*2-1(3,4)8(5,6)7/h1-17,20,23-26H,18-19,21-22H2,(H,41,42);2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 866.86 g/mol, XLogP of 8.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(E)-2-(1H-indol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).