8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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

C65H52F2 — CID 89417296

About 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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

8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 89417296) has the molecular formula C65H52F2 and a molecular weight of 871.13 g/mol. Its IUPAC name is 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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: 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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: 89417296
• Molecular Formula: C65H52F2
• Molecular Weight: 871.13 g/mol
• Exact Mass: 870.40
• IUPAC Name: 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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(-c9ccc(F)cc9)c9ccccc9c(-c9ccc(F)cc9)c8cc1-7)c26)c43)C(C)(C)c1cc(C(C)(C)C)ccc1-5
• InChI: InChI=1S/C65H52F2/c1-33(2)45-28-47-42-15-12-16-44-58(42)53(32-55-59(44)43-26-21-37(64(5,6)7)27-54(43)65(55,8)9)50-29-46(34(3)4)61-52-31-49-48(30-51(52)60(45)63(61)62(47)50)56(35-17-22-38(66)23-18-35)40-13-10-11-14-41(40)57(49)36-19-24-39(67)25-20-36/h10-34H,1-9H3
• InChIKey: HUTJRJCWKPLILX-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.13
LogP ≤ 5	19.15
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 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 89417296) is 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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(-c9ccc(F)cc9)c9ccccc9c(-c9ccc(F)cc9)c8cc1-7)c26)c43)C(C)(C)c1cc(C(C)(C)C)ccc1-5.

What is the InChIKey of 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 HUTJRJCWKPLILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52F2/c1-33(2)45-28-47-42-15-12-16-44-58(42)53(32-55-59(44)43-26-21-37(64(5,6)7)27-54(43)65(55,8)9)50-29-46(34(3)4)61-52-31-49-48(30-51(52)60(45)63(61)62(47)50)56(35-17-22-38(66)23-18-35)40-13-10-11-14-41(40)57(49)36-19-24-39(67)25-20-36/h10-34H,1-9H3.

What are the key properties of 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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?

8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 871.13 g/mol, XLogP of 19.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-25,32-bis(4-fluorophenyl)-5,5-dimethyl-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 89417296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).