26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene

C40H39N3+2 — CID 118545038

IUPAC26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
SMILESC(=C/c1cc2[n+](c3ccccc13)CCCc1ccc3c(c1-2)-c1cccc[n+]1CCC3)\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C40H39N3/c1-2-14-35-34(13-1)31(17-16-28-25-32-11-6-22-42-23-7-12-33(26-28)40(32)42)27-37-39-30(10-8-24-43(35)37)19-18-29-9-5-21-41-20-4-3-15-36(41)38(29)39/h1-4,13-20,25-27H,5-12,21-24H2/q+2
InChIKeyOYGRWGNZLQXJEX-UHFFFAOYSA-N
MW561.77 g/mol
LogP7.51
Rot. Bonds2

About 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene

26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene (PubChem CID 118545038) has the molecular formula C40H39N3+2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene.

Molecular Properties

Compound Name26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
PubChem CID118545038
Molecular FormulaC40H39N3+2
Molecular Weight561.77 g/mol
Exact Mass561.31
IUPAC Name26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
SMILESC(=C/c1cc2[n+](c3ccccc13)CCCc1ccc3c(c1-2)-c1cccc[n+]1CCC3)\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C40H39N3/c1-2-14-35-34(13-1)31(17-16-28-25-32-11-6-22-42-23-7-12-33(26-28)40(32)42)27-37-39-30(10-8-24-43(35)37)19-18-29-9-5-21-41-20-4-3-15-36(41)38(29)39/h1-4,13-20,25-27H,5-12,21-24H2/q+2
InChIKeyOYGRWGNZLQXJEX-UHFFFAOYSA-N
XLogP7.51
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The IUPAC name of 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene (CID 118545038) is 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene.
What is the SMILES notation for 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The canonical SMILES for 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene is C(=C/c1cc2[n+](c3ccccc13)CCCc1ccc3c(c1-2)-c1cccc[n+]1CCC3)\c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The InChIKey is OYGRWGNZLQXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3/c1-2-14-35-34(13-1)31(17-16-28-25-32-11-6-22-42-23-7-12-33(26-28)40(32)42)27-37-39-30(10-8-24-43(35)37)19-18-29-9-5-21-41-20-4-3-15-36(41)38(29)39/h1-4,13-20,25-27H,5-12,21-24H2/q+2.
What are the key properties of 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene has a molecular weight of 561.77 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene is sourced from PubChem (CID 118545038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).