3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

C72H56F6 — CID 58282195

About 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene

3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (PubChem CID 58282195) has the molecular formula C72H56F6 and a molecular weight of 1035.23 g/mol. Its IUPAC name is 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• PubChem CID: 58282195
• Molecular Formula: C72H56F6
• Molecular Weight: 1035.23 g/mol
• Exact Mass: 1034.43
• IUPAC Name: 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
• SMILES: Cc1cc(-c2c3c(c(-c4cc(C)c(C(C)(C)C)c(C)c4)c4cc5ccccc5cc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cccc(C(F)(F)F)c3)c3ccccc3c(-c3cccc(C(F)(F)F)c3)c2=4)cc(C)c1C(C)(C)C
• InChI: InChI=1S/C72H56F6/c1-37-29-45(30-38(2)67(37)69(5,6)7)59-55-35-41-17-11-12-18-42(41)36-56(55)60(46-31-39(3)68(40(4)32-46)70(8,9)10)66-54-28-26-52-61-51(25-27-53(62(54)61)65(59)66)63-57(43-19-15-21-47(33-43)71(73,74)75)49-23-13-14-24-50(49)58(64(52)63)44-20-16-22-48(34-44)72(76,77)78/h11-36H,1-10H3
• InChIKey: WUMRHRVLAHNMID-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.23
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The IUPAC name of 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene (CID 58282195) is 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene.

What is the SMILES notation for 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The canonical SMILES for 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is Cc1cc(-c2c3c(c(-c4cc(C)c(C(C)(C)C)c(C)c4)c4cc5ccccc5cc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cccc(C(F)(F)F)c3)c3ccccc3c(-c3cccc(C(F)(F)F)c3)c2=4)cc(C)c1C(C)(C)C.

What is the InChIKey of 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

The InChIKey is WUMRHRVLAHNMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56F6/c1-37-29-45(30-38(2)67(37)69(5,6)7)59-55-35-41-17-11-12-18-42(41)36-56(55)60(46-31-39(3)68(40(4)32-46)70(8,9)10)66-54-28-26-52-61-51(25-27-53(62(54)61)65(59)66)63-57(43-19-15-21-47(33-43)71(73,74)75)49-23-13-14-24-50(49)58(64(52)63)44-20-16-22-48(34-44)72(76,77)78/h11-36H,1-10H3.

What are the key properties of 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene?

3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene has a molecular weight of 1035.23 g/mol, XLogP of 20.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14-bis(4-tert-butyl-3,5-dimethylphenyl)-21,28-bis[3-(trifluoromethyl)phenyl]nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 58282195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).