8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene

C47H38N3+3 — CID 149406756

IUPAC8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene
SMILESc1ccc2c(c1)-c1ccc3c[n+]1C2c1ccccc1-c1ccc2c[n+]1C1c4ccccc4-c4ccc(c[n+]41)CCc1cc(cc(c1)CC2)CC3
InChIInChI=1S/C47H38N3/c1-4-10-40-37(7-1)43-22-19-31-13-16-34-25-35-17-14-32-20-23-44(38-8-2-5-11-41(38)46(40)48(43)28-31)49(29-32)47-42-12-6-3-9-39(42)45-24-21-33(30-50(45)47)15-18-36(26-34)27-35/h1-12,19-30,46-47H,13-18H2/q+3
InChIKeyLZMMEKZGTKPLKJ-UHFFFAOYSA-N
MW644.84 g/mol
LogP7.89
Rot. Bonds

About 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene

8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene (PubChem CID 149406756) has the molecular formula C47H38N3+3 and a molecular weight of 644.84 g/mol. Its IUPAC name is 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene.

Molecular Properties

Compound Name8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene
PubChem CID149406756
Molecular FormulaC47H38N3+3
Molecular Weight644.84 g/mol
Exact Mass644.30
IUPAC Name8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene
SMILESc1ccc2c(c1)-c1ccc3c[n+]1C2c1ccccc1-c1ccc2c[n+]1C1c4ccccc4-c4ccc(c[n+]41)CCc1cc(cc(c1)CC2)CC3
InChIInChI=1S/C47H38N3/c1-4-10-40-37(7-1)43-22-19-31-13-16-34-25-35-17-14-32-20-23-44(38-8-2-5-11-41(38)46(40)48(43)28-31)49(29-32)47-42-12-6-3-9-39(42)45-24-21-33(30-50(45)47)15-18-36(26-34)27-35/h1-12,19-30,46-47H,13-18H2/q+3
InChIKeyLZMMEKZGTKPLKJ-UHFFFAOYSA-N
XLogP7.89
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene?
The IUPAC name of 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene (CID 149406756) is 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene.
What is the SMILES notation for 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene?
The canonical SMILES for 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene is c1ccc2c(c1)-c1ccc3c[n+]1C2c1ccccc1-c1ccc2c[n+]1C1c4ccccc4-c4ccc(c[n+]41)CCc1cc(cc(c1)CC2)CC3.
What is the InChIKey of 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene?
The InChIKey is LZMMEKZGTKPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N3/c1-4-10-40-37(7-1)43-22-19-31-13-16-34-25-35-17-14-32-20-23-44(38-8-2-5-11-41(38)46(40)48(43)28-31)49(29-32)47-42-12-6-3-9-39(42)45-24-21-33(30-50(45)47)15-18-36(26-34)27-35/h1-12,19-30,46-47H,13-18H2/q+3.
What are the key properties of 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene?
8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene has a molecular weight of 644.84 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene is sourced from PubChem (CID 149406756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).