5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene

C67H50 — CID 123302910

About 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene

5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene (PubChem CID 123302910) has the molecular formula C67H50 and a molecular weight of 855.14 g/mol. Its IUPAC name is 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene.

Molecular Properties

• Compound Name: 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene
• PubChem CID: 123302910
• Molecular Formula: C67H50
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.39
• IUPAC Name: 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene
• SMILES: CC(C)c1cc2c3cccc4c5c(cc(c6cc(C(C)C)c7c(c1-c1cc8c(-c9ccccc9)c9ccccc9c(-c9ccccc9)c8cc1-7)c26)c43)C(C)(C)c1cc(-c2ccccc2)ccc1-5
• InChI: InChI=1S/C67H50/c1-37(2)48-32-50-45-27-18-28-47-61(45)56(36-58-62(47)46-30-29-42(31-57(46)67(58,5)6)39-19-10-7-11-20-39)53-33-49(38(3)4)64-55-35-52-51(34-54(55)63(48)66(64)65(50)53)59(40-21-12-8-13-22-40)43-25-16-17-26-44(43)60(52)41-23-14-9-15-24-41/h7-38H,1-6H3
• InChIKey: MRXFUJCNYVINDN-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	19.25
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 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene?

The IUPAC name of 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene (CID 123302910) is 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene.

What is the SMILES notation for 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene?

The canonical SMILES for 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene is CC(C)c1cc2c3cccc4c5c(cc(c6cc(C(C)C)c7c(c1-c1cc8c(-c9ccccc9)c9ccccc9c(-c9ccccc9)c8cc1-7)c26)c43)C(C)(C)c1cc(-c2ccccc2)ccc1-5.

What is the InChIKey of 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene?

The InChIKey is MRXFUJCNYVINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50/c1-37(2)48-32-50-45-27-18-28-47-61(45)56(36-58-62(47)46-30-29-42(31-57(46)67(58,5)6)39-19-10-7-11-20-39)53-33-49(38(3)4)64-55-35-52-51(34-54(55)63(48)66(64)65(50)53)59(40-21-12-8-13-22-40)43-25-16-17-26-44(43)60(52)41-23-14-9-15-24-41/h7-38H,1-6H3.

What are the key properties of 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene?

5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene has a molecular weight of 855.14 g/mol, XLogP of 19.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-8,25,32-triphenyl-20,37-di(propan-2-yl)undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18,20,22,24,26,28,30,32,34,36,39-icosaene is sourced from PubChem (CID 123302910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).