5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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)

C50H40F6N4O6S2 — CID 140855749

IUPAC5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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=Cc2c(/C=C/c3ccc(-c4ccccn4)cc3)cc3c(c2=c2cc(/C=C/c4ccc(-c5ccccn5)cc4)cc[n+]2=C1)=C1CCCC=[N+]1CCC3.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H40N4.2CHF3O3S/c1-4-27-49-43(11-1)38-21-16-35(17-22-38)14-15-37-26-32-52-31-8-10-42-40(25-20-36-18-23-39(24-19-36)44-12-2-5-28-50-44)34-41-9-7-30-51-29-6-3-13-45(51)47(41)48(42)46(52)33-37;2*2-1(3,4)8(5,6)7/h1-2,4-5,8,10-12,14-29,31-34H,3,6-7,9,13,30H2;2*(H,5,6,7)/q+2;;/p-2/b15-14+,25-20+;;
InChIKeyDCLRWSCAXVEYFK-ACDUBYICSA-L
MW971.01 g/mol
LogP9.19
Rot. Bonds6

About 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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)

5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 140855749) has the molecular formula C50H40F6N4O6S2 and a molecular weight of 971.01 g/mol. Its IUPAC name is 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 Name5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 CID140855749
Molecular FormulaC50H40F6N4O6S2
Molecular Weight971.01 g/mol
Exact Mass970.23
IUPAC Name5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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=Cc2c(/C=C/c3ccc(-c4ccccn4)cc3)cc3c(c2=c2cc(/C=C/c4ccc(-c5ccccn5)cc4)cc[n+]2=C1)=C1CCCC=[N+]1CCC3.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H40N4.2CHF3O3S/c1-4-27-49-43(11-1)38-21-16-35(17-22-38)14-15-37-26-32-52-31-8-10-42-40(25-20-36-18-23-39(24-19-36)44-12-2-5-28-50-44)34-41-9-7-30-51-29-6-3-13-45(51)47(41)48(42)46(52)33-37;2*2-1(3,4)8(5,6)7/h1-2,4-5,8,10-12,14-29,31-34H,3,6-7,9,13,30H2;2*(H,5,6,7)/q+2;;/p-2/b15-14+,25-20+;;
InChIKeyDCLRWSCAXVEYFK-ACDUBYICSA-L
XLogP9.19
TPSA149.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.01
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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) with MolForge

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Related Compounds

12,13-dimethyl-5,20-bis[(E)-2-(4-phenylcyclopenta-1,3-dien-1-yl)vinyl]-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;trifluoromethanesulfonate
CID 176457096
12,13-dimethyl-5,20-bis[(E)-2-(10-methyl-9-anthryl)vinyl]-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;trifluoromethanesulfonate
CID 176457112
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-12,13-dimethyl-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-nonaen-5-yl]vinyl]-N,N-dimethyl-aniline;trifluoromethanesulfonate
CID 176457137
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 118539914
1,4-Bis(5-trifluoromethylpyridin-2-yl)benzene
CID 129857070
Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991
1-(4-Benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate
CID 13442428
1-But-3-enyl-2-(1-phenylethenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131264
2-Ethenyl-1-(3-phenylbut-3-enyl)pyridin-1-ium;trifluoromethanesulfonate
CID 44131366
1-Phenyl-3,4-dihydroquinolizin-5-ium;trifluoromethanesulfonate
CID 44131374
11-(4-Methylphenyl)-6,7-dihydrobenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 50992466
2-Pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
CID 71567717

Frequently Asked Questions

What is the IUPAC name of 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 140855749) is 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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=Cc2c(/C=C/c3ccc(-c4ccccn4)cc3)cc3c(c2=c2cc(/C=C/c4ccc(-c5ccccn5)cc4)cc[n+]2=C1)=C1CCCC=[N+]1CCC3.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 DCLRWSCAXVEYFK-ACDUBYICSA-L. The full InChI is InChI=1S/C48H40N4.2CHF3O3S/c1-4-27-49-43(11-1)38-21-16-35(17-22-38)14-15-37-26-32-52-31-8-10-42-40(25-20-36-18-23-39(24-19-36)44-12-2-5-28-50-44)34-41-9-7-30-51-29-6-3-13-45(51)47(41)48(42)46(52)33-37;2*2-1(3,4)8(5,6)7/h1-2,4-5,8,10-12,14-29,31-34H,3,6-7,9,13,30H2;2*(H,5,6,7)/q+2;;/p-2/b15-14+,25-20+;;.
What are the key properties of 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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)?
5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 971.01 g/mol, XLogP of 9.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis[(E)-2-(4-pyridin-2-ylphenyl)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 140855749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).