3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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

C70H46F12 — CID 88934699

About 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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

3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 88934699) has the molecular formula C70H46F12 and a molecular weight of 1115.11 g/mol. Its IUPAC name is 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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: 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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: 88934699
• Molecular Formula: C70H46F12
• Molecular Weight: 1115.11 g/mol
• Exact Mass: 1114.34
• IUPAC Name: 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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: CC(C)(C)c1cccc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc5ccccc5cc3c(-c3cccc(C(C)(C)C)c3)c2=4)c1
• InChI: InChI=1S/C70H46F12/c1-65(2,3)41-17-11-15-37(25-41)55-47-19-9-10-20-48(47)57(39-27-43(67(71,72)73)33-44(28-39)68(74,75)76)63-51-23-22-50-60-52(24-21-49(59(51)60)61(55)63)64-58(40-29-45(69(77,78)79)34-46(30-40)70(80,81)82)54-32-36-14-8-7-13-35(36)31-53(54)56(62(50)64)38-16-12-18-42(26-38)66(4,5)6/h7-34H,1-6H3
• InChIKey: HGNRYTHJLLTTFZ-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.11
LogP ≤ 5	21.41
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 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 88934699) is 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 CC(C)(C)c1cccc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc24)=c2ccc4c5c(ccc=3c25)=c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc5ccccc5cc3c(-c3cccc(C(C)(C)C)c3)c2=4)c1.

What is the InChIKey of 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 HGNRYTHJLLTTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46F12/c1-65(2,3)41-17-11-15-37(25-41)55-47-19-9-10-20-48(47)57(39-27-43(67(71,72)73)33-44(28-39)68(74,75)76)63-51-23-22-50-60-52(24-21-49(59(51)60)61(55)63)64-58(40-29-45(69(77,78)79)34-46(30-40)70(80,81)82)54-32-36-14-8-7-13-35(36)31-53(54)56(62(50)64)38-16-12-18-42(26-38)66(4,5)6/h7-34H,1-6H3.

What are the key properties of 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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?

3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 1115.11 g/mol, XLogP of 21.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-bis[3,5-bis(trifluoromethyl)phenyl]-14,28-bis(3-tert-butylphenyl)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 88934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).