12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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)

C38H32F6N2O6S2 — CID 118539893

IUPAC12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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/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/C36H32N2.2CHF3O3S/c1-25-26(2)31-19-23-38-21-17-29-14-8-9-15-32(29)36(38)35(31)34-30(25)18-22-37-20-16-28(24-33(34)37)13-7-6-12-27-10-4-3-5-11-27;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-6+,13-7+;;
InChIKeyZVHZUDWPYXUORQ-ATFITULDSA-L
MW790.80 g/mol
LogP7.31
Rot. Bonds3

About 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 118539893) has the molecular formula C38H32F6N2O6S2 and a molecular weight of 790.80 g/mol. Its IUPAC name is 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 CID118539893
Molecular FormulaC38H32F6N2O6S2
Molecular Weight790.80 g/mol
Exact Mass790.16
IUPAC Name12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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/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/C36H32N2.2CHF3O3S/c1-25-26(2)31-19-23-38-21-17-29-14-8-9-15-32(29)36(38)35(31)34-30(25)18-22-37-20-16-28(24-33(34)37)13-7-6-12-27-10-4-3-5-11-27;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-6+,13-7+;;
InChIKeyZVHZUDWPYXUORQ-ATFITULDSA-L
XLogP7.31
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.80
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 118539893) is 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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/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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 ZVHZUDWPYXUORQ-ATFITULDSA-L. The full InChI is InChI=1S/C36H32N2.2CHF3O3S/c1-25-26(2)31-19-23-38-21-17-29-14-8-9-15-32(29)36(38)35(31)34-30(25)18-22-37-20-16-28(24-33(34)37)13-7-6-12-27-10-4-3-5-11-27;2*2-1(3,4)8(5,6)7/h3-17,20-21,24H,18-19,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b12-6+,13-7+;;.
What are the key properties of 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 790.80 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-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 118539893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).