4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile

C58H34F3N — CID 89257504

About 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile

4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 89257504) has the molecular formula C58H34F3N and a molecular weight of 801.91 g/mol. Its IUPAC name is 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 89257504
• Molecular Formula: C58H34F3N
• Molecular Weight: 801.91 g/mol
• Exact Mass: 801.26
• IUPAC Name: 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1cc(-c2ccc(C#N)c(C(F)(F)F)c2)cc(C)c1-c1ccc2c3c(-c4ccccc4)c4c(cc5c6ccccc6c6cccc4c65)c(-c4ccccc4)c3c3cccc1c32
• InChI: InChI=1S/C58H34F3N/c1-32-27-38(36-23-24-37(31-62)49(29-36)58(59,60)61)28-33(2)50(32)43-25-26-46-53-42(43)20-12-22-45(53)56-51(34-13-5-3-6-14-34)48-30-47-40-18-10-9-17-39(40)41-19-11-21-44(54(41)47)55(48)52(57(46)56)35-15-7-4-8-16-35/h3-30H,1-2H3
• InChIKey: QWODFLKECKYRSH-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.91
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile (CID 89257504) is 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile is Cc1cc(-c2ccc(C#N)c(C(F)(F)F)c2)cc(C)c1-c1ccc2c3c(-c4ccccc4)c4c(cc5c6ccccc6c6cccc4c65)c(-c4ccccc4)c3c3cccc1c32.

What is the InChIKey of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is QWODFLKECKYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F3N/c1-32-27-38(36-23-24-37(31-62)49(29-36)58(59,60)61)28-33(2)50(32)43-25-26-46-53-42(43)20-12-22-45(53)56-51(34-13-5-3-6-14-34)48-30-47-40-18-10-9-17-39(40)41-19-11-21-44(54(41)47)55(48)52(57(46)56)35-15-7-4-8-16-35/h3-30H,1-2H3.

What are the key properties of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile?

4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 801.91 g/mol, XLogP of 16.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89257504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).