8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)

C29H26F6N2O6S2 — CID 139043051

IUPAC8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CCC3)CCCC2
InChIInChI=1S/C27H26N2.2CHF3O3S/c1-2-11-23-20(8-1)15-19-29-18-7-10-22-14-13-21-9-3-5-16-28-17-6-4-12-24(28)25(21)26(22)27(23)29;2*2-1(3,4)8(5,6)7/h1-2,4,6,8,11-15,17,19H,3,5,7,9-10,16,18H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyQFZXFILDBNQXJN-UHFFFAOYSA-L
MW676.66 g/mol
LogP5.13
Rot. Bonds

About 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)

8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 139043051) has the molecular formula C29H26F6N2O6S2 and a molecular weight of 676.66 g/mol. Its IUPAC name is 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)
PubChem CID139043051
Molecular FormulaC29H26F6N2O6S2
Molecular Weight676.66 g/mol
Exact Mass676.11
IUPAC Name8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CCC3)CCCC2
InChIInChI=1S/C27H26N2.2CHF3O3S/c1-2-11-23-20(8-1)15-19-29-18-7-10-22-14-13-21-9-3-5-16-28-17-6-4-12-24(28)25(21)26(22)27(23)29;2*2-1(3,4)8(5,6)7/h1-2,4,6,8,11-15,17,19H,3,5,7,9-10,16,18H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyQFZXFILDBNQXJN-UHFFFAOYSA-L
XLogP5.13
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
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 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

7,18-bis[(E)-2-[4-(1,2,2-triphenylvinyl)phenyl]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 176457087
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
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
4-Anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate
CID 156761866
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
2-Benzyl-1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium
CID 102199498
1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
CID 134846634
Benzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 135005609
2-Phenylquinolizin-5-ium;trifluoromethanesulfonate
CID 135006601

Frequently Asked Questions

What is the IUPAC name of 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) (CID 139043051) is 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CCC3)CCCC2.
What is the InChIKey of 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is QFZXFILDBNQXJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H26N2.2CHF3O3S/c1-2-11-23-20(8-1)15-19-29-18-7-10-22-14-13-21-9-3-5-16-28-17-6-4-12-24(28)25(21)26(22)27(23)29;2*2-1(3,4)8(5,6)7/h1-2,4,6,8,11-15,17,19H,3,5,7,9-10,16,18H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate)?
8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 676.66 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-diazoniahexacyclo[14.13.0.02,13.03,8.020,29.023,28]nonacosa-1(16),2(13),3,5,7,14,20(29),21,23,25,27-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139043051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).