7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)

C44H36F6N4O6S2 — CID 140855753

IUPAC7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)
SMILESC1=C(/C=C/c2ccc3[nH]ccc3c2)C=[n+]2c(/C=C/c3ccc4[nH]ccc4c3)cccc2=c2c1ccc1c2=C2CCCC=[N+]2CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H36N4.2CHF3O3S/c1-2-23-45-24-4-5-32-14-15-35-27-31(10-9-29-12-17-37-33(25-29)19-21-43-37)28-46-36(6-3-8-40(46)42(35)41(32)39(45)7-1)16-11-30-13-18-38-34(26-30)20-22-44-38;2*2-1(3,4)8(5,6)7/h3,6,8-23,25-28,43-44H,1-2,4-5,7,24H2;2*(H,5,6,7)/q+2;;/p-2/b10-9+,16-11+;;
InChIKeyKOUWPIFQBJPAHI-UKEAILCJSA-L
MW894.92 g/mol
LogP7.94
Rot. Bonds4

About 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)

7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 140855753) has the molecular formula C44H36F6N4O6S2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)
PubChem CID140855753
Molecular FormulaC44H36F6N4O6S2
Molecular Weight894.92 g/mol
Exact Mass894.20
IUPAC Name7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)
SMILESC1=C(/C=C/c2ccc3[nH]ccc3c2)C=[n+]2c(/C=C/c3ccc4[nH]ccc4c3)cccc2=c2c1ccc1c2=C2CCCC=[N+]2CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H36N4.2CHF3O3S/c1-2-23-45-24-4-5-32-14-15-35-27-31(10-9-29-12-17-37-33(25-29)19-21-43-37)28-46-36(6-3-8-40(46)42(35)41(32)39(45)7-1)16-11-30-13-18-38-34(26-30)20-22-44-38;2*2-1(3,4)8(5,6)7/h3,6,8-23,25-28,43-44H,1-2,4-5,7,24H2;2*(H,5,6,7)/q+2;;/p-2/b10-9+,16-11+;;
InChIKeyKOUWPIFQBJPAHI-UKEAILCJSA-L
XLogP7.94
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.92
LogP ≤ 57.94
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 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate) (CID 140855753) is 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate) is C1=C(/C=C/c2ccc3[nH]ccc3c2)C=[n+]2c(/C=C/c3ccc4[nH]ccc4c3)cccc2=c2c1ccc1c2=C2CCCC=[N+]2CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is KOUWPIFQBJPAHI-UKEAILCJSA-L. The full InChI is InChI=1S/C42H36N4.2CHF3O3S/c1-2-23-45-24-4-5-32-14-15-35-27-31(10-9-29-12-17-37-33(25-29)19-21-43-37)28-46-36(6-3-8-40(46)42(35)41(32)39(45)7-1)16-11-30-13-18-38-34(26-30)20-22-44-38;2*2-1(3,4)8(5,6)7/h3,6,8-23,25-28,43-44H,1-2,4-5,7,24H2;2*(H,5,6,7)/q+2;;/p-2/b10-9+,16-11+;;.
What are the key properties of 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate)?
7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 894.92 g/mol, XLogP of 7.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(24),2,4,6,8,10,12,14,19-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 140855753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).