6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene

C48H36N9+3 — CID 102502607

IUPAC6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)/C2=N/C4=N/C(=N/C5=N/C(=N/C3=N2)c2cc(/C=C/c3cc[n+](C)cc3)ccc25)c2cc(/C=C/c3cc[n+](C)cc3)ccc24)cc1
InChIInChI=1S/C48H36N9/c1-55-22-16-31(17-23-55)4-7-34-10-13-37-40(28-34)46-49-43(37)53-47-42-30-36(9-6-33-20-26-57(3)27-21-33)12-15-39(42)45(51-47)54-48-41-29-35(11-14-38(41)44(50-48)52-46)8-5-32-18-24-56(2)25-19-32/h4-30H,1-3H3/q+3/b7-4+,8-5+,9-6+,52-44-,52-46-,53-43-,53-47-,54-45+,54-48+
InChIKeyCJBJOWOOJDAKQD-YIZIVDFDSA-N
MW738.88 g/mol
LogP6.61
Rot. Bonds6

About 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene

6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene (PubChem CID 102502607) has the molecular formula C48H36N9+3 and a molecular weight of 738.88 g/mol. Its IUPAC name is 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene.

Molecular Properties

Compound Name6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
PubChem CID102502607
Molecular FormulaC48H36N9+3
Molecular Weight738.88 g/mol
Exact Mass738.31
IUPAC Name6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)/C2=N/C4=N/C(=N/C5=N/C(=N/C3=N2)c2cc(/C=C/c3cc[n+](C)cc3)ccc25)c2cc(/C=C/c3cc[n+](C)cc3)ccc24)cc1
InChIInChI=1S/C48H36N9/c1-55-22-16-31(17-23-55)4-7-34-10-13-37-40(28-34)46-49-43(37)53-47-42-30-36(9-6-33-20-26-57(3)27-21-33)12-15-39(42)45(51-47)54-48-41-29-35(11-14-38(41)44(50-48)52-46)8-5-32-18-24-56(2)25-19-32/h4-30H,1-3H3/q+3/b7-4+,8-5+,9-6+,52-44-,52-46-,53-43-,53-47-,54-45+,54-48+
InChIKeyCJBJOWOOJDAKQD-YIZIVDFDSA-N
XLogP6.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene with MolForge

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Related Compounds

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CID 11506100
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
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1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
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CID 23276210
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Frequently Asked Questions

What is the IUPAC name of 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene?
The IUPAC name of 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene (CID 102502607) is 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene.
What is the SMILES notation for 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene?
The canonical SMILES for 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene is C[n+]1ccc(/C=C/c2ccc3c(c2)/C2=N/C4=N/C(=N/C5=N/C(=N/C3=N2)c2cc(/C=C/c3cc[n+](C)cc3)ccc25)c2cc(/C=C/c3cc[n+](C)cc3)ccc24)cc1.
What is the InChIKey of 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene?
The InChIKey is CJBJOWOOJDAKQD-YIZIVDFDSA-N. The full InChI is InChI=1S/C48H36N9/c1-55-22-16-31(17-23-55)4-7-34-10-13-37-40(28-34)46-49-43(37)53-47-42-30-36(9-6-33-20-26-57(3)27-21-33)12-15-39(42)45(51-47)54-48-41-29-35(11-14-38(41)44(50-48)52-46)8-5-32-18-24-56(2)25-19-32/h4-30H,1-3H3/q+3/b7-4+,8-5+,9-6+,52-44-,52-46-,53-43-,53-47-,54-45+,54-48+.
What are the key properties of 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene?
6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene has a molecular weight of 738.88 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene is sourced from PubChem (CID 102502607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).