5,20-bis[(E)-2-(2-methyl-1H-indol-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 126738844

IUPAC5,20-bis[(E)-2-(2-methyl-1H-indol-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)
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H34N4.2CHF3O3S/c1-27-33(35-7-3-5-9-37(35)43-27)15-11-29-17-21-45-23-19-31-13-14-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-16-34-28(2)44-38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-26H,19-20,23-24H2,1-2H3;2*(H,5,6,7)
InChIKeySPIFBWJZJPSWHA-UHFFFAOYSA-N
MW894.92 g/mol
LogP8.73
Rot. Bonds4

About 5,20-bis[(E)-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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 126738844) has the molecular formula C44H36F6N4O6S2 and a molecular weight of 894.92 g/mol. Its IUPAC name is 5,20-bis[(E)-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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 CID126738844
Molecular FormulaC44H36F6N4O6S2
Molecular Weight894.92 g/mol
Exact Mass894.20
IUPAC Name5,20-bis[(E)-2-(2-methyl-1H-indol-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)
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H34N4.2CHF3O3S/c1-27-33(35-7-3-5-9-37(35)43-27)15-11-29-17-21-45-23-19-31-13-14-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-16-34-28(2)44-38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-26H,19-20,23-24H2,1-2H3;2*(H,5,6,7)
InChIKeySPIFBWJZJPSWHA-UHFFFAOYSA-N
XLogP8.73
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 ≤ 58.73
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 5,20-bis[(E)-2-(2-methyl-1H-indol-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,20-bis[(E)-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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 126738844) is 5,20-bis[(E)-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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 Cc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,20-bis[(E)-2-(2-methyl-1H-indol-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 SPIFBWJZJPSWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4.2CHF3O3S/c1-27-33(35-7-3-5-9-37(35)43-27)15-11-29-17-21-45-23-19-31-13-14-32-20-24-46-22-18-30(26-40(46)42(32)41(31)39(45)25-29)12-16-34-28(2)44-38-10-6-4-8-36(34)38;2*2-1(3,4)8(5,6)7/h3-18,21-22,25-26H,19-20,23-24H2,1-2H3;2*(H,5,6,7).
What are the key properties of 5,20-bis[(E)-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-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 8.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[(E)-2-(2-methyl-1H-indol-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 126738844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).