12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C36H30F6N2O6S2 — CID 118539903

IUPAC12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccccc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H30N2.2CHF3O3S/c1-23-24(2)29-17-21-36-19-15-27-10-6-7-11-30(27)34(36)33(29)32-28(23)16-20-35-18-14-26(22-31(32)35)13-12-25-8-4-3-5-9-25;2*2-1(3,4)8(5,6)7/h3-15,18-19,22H,16-17,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyBEGCYKAOHOVAKF-HPAIREQNSA-L
MW764.77 g/mol
LogP6.75
Rot. Bonds2

About 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539903) has the molecular formula C36H30F6N2O6S2 and a molecular weight of 764.77 g/mol. Its IUPAC name is 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539903
Molecular FormulaC36H30F6N2O6S2
Molecular Weight764.77 g/mol
Exact Mass764.14
IUPAC Name12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccccc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H30N2.2CHF3O3S/c1-23-24(2)29-17-21-36-19-15-27-10-6-7-11-30(27)34(36)33(29)32-28(23)16-20-35-18-14-26(22-31(32)35)13-12-25-8-4-3-5-9-25;2*2-1(3,4)8(5,6)7/h3-15,18-19,22H,16-17,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyBEGCYKAOHOVAKF-HPAIREQNSA-L
XLogP6.75
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.77
LogP ≤ 56.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 118539903) is 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccccc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is BEGCYKAOHOVAKF-HPAIREQNSA-L. The full InChI is InChI=1S/C34H30N2.2CHF3O3S/c1-23-24(2)29-17-21-36-19-15-27-10-6-7-11-30(27)34(36)33(29)32-28(23)16-20-35-18-14-26(22-31(32)35)13-12-25-8-4-3-5-9-25;2*2-1(3,4)8(5,6)7/h3-15,18-19,22H,16-17,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;.
What are the key properties of 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 764.77 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-5-[(E)-2-phenylethenyl]-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),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).