37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene

C52H26 — CID 123783192

About 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene

37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene (PubChem CID 123783192) has the molecular formula C52H26 and a molecular weight of 650.78 g/mol. Its IUPAC name is 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene.

Molecular Properties

• Compound Name: 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
• PubChem CID: 123783192
• Molecular Formula: C52H26
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.20
• IUPAC Name: 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
• SMILES: c1ccc(-c2c3cccc4c5ccccc5c(c34)c3c4ccc5c6ccc7c8c(ccc(c9ccc(c23)c4c95)c86)-c2cc3ccccc3cc2-7)cc1
• InChI: InChI=1S/C52H26/c1-2-9-27(10-3-1)44-39-16-8-15-31-30-13-6-7-14-32(30)50(48(31)39)52-41-24-22-36-34-18-20-38-43-26-29-12-5-4-11-28(29)25-42(43)37-19-17-33(45(34)47(37)38)35-21-23-40(51(44)52)49(41)46(35)36/h1-26H
• InChIKey: KBFBAIJZPIVLOM-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The IUPAC name of 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene (CID 123783192) is 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene.

What is the SMILES notation for 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The canonical SMILES for 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene is c1ccc(-c2c3cccc4c5ccccc5c(c34)c3c4ccc5c6ccc7c8c(ccc(c9ccc(c23)c4c95)c86)-c2cc3ccccc3cc2-7)cc1.

What is the InChIKey of 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The InChIKey is KBFBAIJZPIVLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26/c1-2-9-27(10-3-1)44-39-16-8-15-31-30-13-6-7-14-32(30)50(48(31)39)52-41-24-22-36-34-18-20-38-43-26-29-12-5-4-11-28(29)25-42(43)37-19-17-33(45(34)47(37)38)35-21-23-40(51(44)52)49(41)46(35)36/h1-26H.

What are the key properties of 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene has a molecular weight of 650.78 g/mol, XLogP of 14.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene is sourced from PubChem (CID 123783192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).