37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene

C58H38 — CID 123336715

About 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene

37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene (PubChem CID 123336715) has the molecular formula C58H38 and a molecular weight of 734.94 g/mol. Its IUPAC name is 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene.

Molecular Properties

• Compound Name: 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
• PubChem CID: 123336715
• Molecular Formula: C58H38
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.30
• IUPAC Name: 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
• SMILES: CC(C)c1cc2c3ccc4c5c(-c6ccccc6)c6cccc7c8ccccc8c(c67)c5c5ccc(c6cc(C(C)C)c7c(c1-c1cc8ccccc8cc1-7)c26)c3c45
• InChI: InChI=1S/C58H38/c1-29(2)42-27-46-37-21-23-40-51-41(57-55-36-18-11-10-17-34(36)35-19-12-20-39(50(35)55)48(56(40)57)31-13-6-5-7-14-31)24-22-38(49(37)51)47-28-43(30(3)4)53-45-26-33-16-9-8-15-32(33)25-44(45)52(42)58(53)54(46)47/h5-30H,1-4H3
• InChIKey: JSVPWNGARKBVQY-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	17.09
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-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The IUPAC name of 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene (CID 123336715) is 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene.

What is the SMILES notation for 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The canonical SMILES for 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene is CC(C)c1cc2c3ccc4c5c(-c6ccccc6)c6cccc7c8ccccc8c(c67)c5c5ccc(c6cc(C(C)C)c7c(c1-c1cc8ccccc8cc1-7)c26)c3c45.

What is the InChIKey of 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

The InChIKey is JSVPWNGARKBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38/c1-29(2)42-27-46-37-21-23-40-51-41(57-55-36-18-11-10-17-34(36)35-19-12-20-39(50(35)55)48(56(40)57)31-13-6-5-7-14-31)24-22-38(49(37)51)47-28-43(30(3)4)53-45-26-33-16-9-8-15-32(33)25-44(45)52(42)58(53)54(46)47/h5-30H,1-4H3.

What are the key properties of 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene?

37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene has a molecular weight of 734.94 g/mol, XLogP of 17.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 37-phenyl-17,45-di(propan-2-yl)tridecacyclo[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),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene is sourced from PubChem (CID 123336715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).