5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C36H32F6N4O6S2 — CID 126738771

IUPAC5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cccc1/C=C/c1cc(/C=C/c2cccn2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N4.2CHF3O3S/c1-35-18-5-7-28(35)13-10-25-23-30(15-14-29-8-6-19-36(29)2)38-22-17-27-12-11-26-16-21-37-20-4-3-9-31(37)33(26)34(27)32(38)24-25;2*2-1(3,4)8(5,6)7/h3-15,18-20,23-24H,16-17,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNGCKPTLERJVNOV-UHFFFAOYSA-L
MW794.80 g/mol
LogP5.83
Rot. Bonds4

About 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738771) has the molecular formula C36H32F6N4O6S2 and a molecular weight of 794.80 g/mol. Its IUPAC name is 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738771
Molecular FormulaC36H32F6N4O6S2
Molecular Weight794.80 g/mol
Exact Mass794.17
IUPAC Name5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESCn1cccc1/C=C/c1cc(/C=C/c2cccn2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N4.2CHF3O3S/c1-35-18-5-7-28(35)13-10-25-23-30(15-14-29-8-6-19-36(29)2)38-22-17-27-12-11-26-16-21-37-20-4-3-9-31(37)33(26)34(27)32(38)24-25;2*2-1(3,4)8(5,6)7/h3-15,18-20,23-24H,16-17,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNGCKPTLERJVNOV-UHFFFAOYSA-L
XLogP5.83
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 55.83
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 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738771) is 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is Cn1cccc1/C=C/c1cc(/C=C/c2cccn2C)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is NGCKPTLERJVNOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N4.2CHF3O3S/c1-35-18-5-7-28(35)13-10-25-23-30(15-14-29-8-6-19-36(29)2)38-22-17-27-12-11-26-16-21-37-20-4-3-9-31(37)33(26)34(27)32(38)24-25;2*2-1(3,4)8(5,6)7/h3-15,18-20,23-24H,16-17,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 794.80 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).