5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

C44H36F6N4O6S2 — CID 126738806

IUPAC5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H36N4.2CHF3O3S/c1-43-27-33(35-7-3-5-9-37(35)43)13-11-29-17-21-45-23-19-31-15-16-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-14-34-28-44(2)38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-28H,19-20,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLNTSBDAMPQASMQ-UHFFFAOYSA-L
MW894.92 g/mol
LogP8.13
Rot. Bonds4

About 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)

5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738806) has the molecular formula C44H36F6N4O6S2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738806
Molecular FormulaC44H36F6N4O6S2
Molecular Weight894.92 g/mol
Exact Mass894.20
IUPAC Name5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H36N4.2CHF3O3S/c1-43-27-33(35-7-3-5-9-37(35)43)13-11-29-17-21-45-23-19-31-15-16-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-14-34-28-44(2)38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-28H,19-20,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLNTSBDAMPQASMQ-UHFFFAOYSA-L
XLogP8.13
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.92
LogP ≤ 58.13
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 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) (CID 126738806) is 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is Cn1cc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cc(/C=C/c5cn(C)c6ccccc56)cc[n+]2CC4)CC3)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is LNTSBDAMPQASMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H36N4.2CHF3O3S/c1-43-27-33(35-7-3-5-9-37(35)43)13-11-29-17-21-45-23-19-31-15-16-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-14-34-28-44(2)38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-28H,19-20,23-24H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 894.92 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).