5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)

C44H36F6N4O6S2 — CID 102004358

IUPAC5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1ccc2[nH]ccc2c1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4ccc5[nH]ccc5c4)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H34N4.2CHF3O3S/c1-3-33-11-12-34-4-2-22-46-24-18-32(8-6-30-10-14-38-36(26-30)16-20-44-38)28-40(46)42(34)41(33)39-27-31(17-23-45(39)21-1)7-5-29-9-13-37-35(25-29)15-19-43-37;2*2-1(3,4)8(5,6)7/h5-20,23-28H,1-4,21-22H2;2*(H,5,6,7)
InChIKeyRPEXLYIMFXUDBQ-UHFFFAOYSA-N
MW894.92 g/mol
LogP8.89
Rot. Bonds4

About 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)

5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 102004358) has the molecular formula C44H36F6N4O6S2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
PubChem CID102004358
Molecular FormulaC44H36F6N4O6S2
Molecular Weight894.92 g/mol
Exact Mass894.20
IUPAC Name5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1ccc2[nH]ccc2c1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4ccc5[nH]ccc5c4)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H34N4.2CHF3O3S/c1-3-33-11-12-34-4-2-22-46-24-18-32(8-6-30-10-14-38-36(26-30)16-20-44-38)28-40(46)42(34)41(33)39-27-31(17-23-45(39)21-1)7-5-29-9-13-37-35(25-29)15-19-43-37;2*2-1(3,4)8(5,6)7/h5-20,23-28H,1-4,21-22H2;2*(H,5,6,7)
InChIKeyRPEXLYIMFXUDBQ-UHFFFAOYSA-N
XLogP8.89
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.92
LogP ≤ 58.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) (CID 102004358) is 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1ccc2[nH]ccc2c1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4ccc5[nH]ccc5c4)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is RPEXLYIMFXUDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4.2CHF3O3S/c1-3-33-11-12-34-4-2-22-46-24-18-32(8-6-30-10-14-38-36(26-30)16-20-44-38)28-40(46)42(34)41(33)39-27-31(17-23-45(39)21-1)7-5-29-9-13-37-35(25-29)15-19-43-37;2*2-1(3,4)8(5,6)7/h5-20,23-28H,1-4,21-22H2;2*(H,5,6,7).
What are the key properties of 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 894.92 g/mol, XLogP of 8.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 102004358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).