5,20-bis[(E)-2-(2-phenyl-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)

C54H40F6N4O6S2 — CID 126738779

IUPAC5,20-bis[(E)-2-(2-phenyl-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)
SMILESC(=C/c1c(-c2ccccc2)[nH]c2ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(-c5ccccc5)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C52H38N4.2CHF3O3S/c1-3-11-39(12-4-1)51-43(41-15-7-9-17-45(41)53-51)23-19-35-25-29-55-31-27-37-21-22-38-28-32-56-30-26-36(34-48(56)50(38)49(37)47(55)33-35)20-24-44-42-16-8-10-18-46(42)54-52(44)40-13-5-2-6-14-40;2*2-1(3,4)8(5,6)7/h1-26,29-30,33-34H,27-28,31-32H2;2*(H,5,6,7)
InChIKeyYWALHVDAIRKBME-UHFFFAOYSA-N
MW1019.06 g/mol
LogP11.45
Rot. Bonds6

About 5,20-bis[(E)-2-(2-phenyl-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-phenyl-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 126738779) has the molecular formula C54H40F6N4O6S2 and a molecular weight of 1019.06 g/mol. Its IUPAC name is 5,20-bis[(E)-2-(2-phenyl-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-phenyl-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 CID126738779
Molecular FormulaC54H40F6N4O6S2
Molecular Weight1019.06 g/mol
Exact Mass1018.23
IUPAC Name5,20-bis[(E)-2-(2-phenyl-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)
SMILESC(=C/c1c(-c2ccccc2)[nH]c2ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(-c5ccccc5)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C52H38N4.2CHF3O3S/c1-3-11-39(12-4-1)51-43(41-15-7-9-17-45(41)53-51)23-19-35-25-29-55-31-27-37-21-22-38-28-32-56-30-26-36(34-48(56)50(38)49(37)47(55)33-35)20-24-44-42-16-8-10-18-46(42)54-52(44)40-13-5-2-6-14-40;2*2-1(3,4)8(5,6)7/h1-26,29-30,33-34H,27-28,31-32H2;2*(H,5,6,7)
InChIKeyYWALHVDAIRKBME-UHFFFAOYSA-N
XLogP11.45
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.06
LogP ≤ 511.45
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 5,20-bis[(E)-2-(2-phenyl-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-phenyl-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 126738779) is 5,20-bis[(E)-2-(2-phenyl-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-phenyl-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-phenyl-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 C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4c(-c5ccccc5)[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-phenyl-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 YWALHVDAIRKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4.2CHF3O3S/c1-3-11-39(12-4-1)51-43(41-15-7-9-17-45(41)53-51)23-19-35-25-29-55-31-27-37-21-22-38-28-32-56-30-26-36(34-48(56)50(38)49(37)47(55)33-35)20-24-44-42-16-8-10-18-46(42)54-52(44)40-13-5-2-6-14-40;2*2-1(3,4)8(5,6)7/h1-26,29-30,33-34H,27-28,31-32H2;2*(H,5,6,7).
What are the key properties of 5,20-bis[(E)-2-(2-phenyl-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-phenyl-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 1019.06 g/mol, XLogP of 11.45, 6 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-phenyl-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 126738779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).