18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene

C51H29N3 — CID 161417286

About 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene

18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene (PubChem CID 161417286) has the molecular formula C51H29N3 and a molecular weight of 683.81 g/mol. Its IUPAC name is 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene.

Molecular Properties

• Compound Name: 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene
• PubChem CID: 161417286
• Molecular Formula: C51H29N3
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.24
• IUPAC Name: 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene
• SMILES: c1ccc(-c2nc3nc(n2)c2ccc4c5ccccc5c5ccc(cc5c4c2)c2ccc4c5ccccc5c5ccc(cc5c4c2)c2cccc3c2)cc1
• InChI: InChI=1S/C51H29N3/c1-2-9-30(10-3-1)49-52-50-35-12-8-11-31(25-35)32-17-21-41-37-13-4-5-14-38(37)42-22-18-33(27-46(42)45(41)26-32)34-19-23-43-39-15-6-7-16-40(39)44-24-20-36(51(53-49)54-50)29-48(44)47(43)28-34/h1-29H
• InChIKey: ALDPGELGOLADEB-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene?

The IUPAC name of 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene (CID 161417286) is 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene.

What is the SMILES notation for 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene?

The canonical SMILES for 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene is c1ccc(-c2nc3nc(n2)c2ccc4c5ccccc5c5ccc(cc5c4c2)c2ccc4c5ccccc5c5ccc(cc5c4c2)c2cccc3c2)cc1.

What is the InChIKey of 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene?

The InChIKey is ALDPGELGOLADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3/c1-2-9-30(10-3-1)49-52-50-35-12-8-11-31(25-35)32-17-21-41-37-13-4-5-14-38(37)42-22-18-33(27-46(42)45(41)26-32)34-19-23-43-39-15-6-7-16-40(39)44-24-20-36(51(53-49)54-50)29-48(44)47(43)28-34/h1-29H.

What are the key properties of 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene?

18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene has a molecular weight of 683.81 g/mol, XLogP of 13.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene is sourced from PubChem (CID 161417286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).