7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene

C74H58F12N4O4 — CID 123513280

About 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene

7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene (PubChem CID 123513280) has the molecular formula C74H58F12N4O4 and a molecular weight of 1295.28 g/mol. Its IUPAC name is 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene.

Molecular Properties

• Compound Name: 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
• PubChem CID: 123513280
• Molecular Formula: C74H58F12N4O4
• Molecular Weight: 1295.28 g/mol
• Exact Mass: 1294.43
• IUPAC Name: 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
• SMILES: CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc5cc6cc7nc(C(C)(C)C(C)(C)c8ccc(C(c9ccc(-c%10nc%11ccc(-c%12ccc%13nc(C(C)(C)C)oc%13c%12)cc%11o%10)cc9)(C(F)(F)F)C(F)(F)F)cc8)oc7cc6cc5cc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C74H58F12N4O4/c1-65(2,3)47-21-25-51(26-22-47)69(71(75,76)77,72(78,79)80)49-19-13-40(14-20-49)62-88-55-33-43-31-44-34-56-60(38-46(44)32-45(43)37-59(55)92-62)94-64(90-56)68(9,10)67(7,8)48-23-27-52(28-24-48)70(73(81,82)83,74(84,85)86)50-17-11-39(12-18-50)61-87-53-29-15-41(35-57(53)91-61)42-16-30-54-58(36-42)93-63(89-54)66(4,5)6/h11-38H,1-10H3
• InChIKey: AGCPPYCORIWOCH-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 104.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1295.28
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?

The IUPAC name of 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene (CID 123513280) is 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene.

What is the SMILES notation for 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?

The canonical SMILES for 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene is CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc5cc6cc7nc(C(C)(C)C(C)(C)c8ccc(C(c9ccc(-c%10nc%11ccc(-c%12ccc%13nc(C(C)(C)C)oc%13c%12)cc%11o%10)cc9)(C(F)(F)F)C(F)(F)F)cc8)oc7cc6cc5cc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?

The InChIKey is AGCPPYCORIWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58F12N4O4/c1-65(2,3)47-21-25-51(26-22-47)69(71(75,76)77,72(78,79)80)49-19-13-40(14-20-49)62-88-55-33-43-31-44-34-56-60(38-46(44)32-45(43)37-59(55)92-62)94-64(90-56)68(9,10)67(7,8)48-23-27-52(28-24-48)70(73(81,82)83,74(84,85)86)50-17-11-39(12-18-50)61-87-53-29-15-41(35-57(53)91-61)42-16-30-54-58(36-42)93-63(89-54)66(4,5)6/h11-38H,1-10H3.

What are the key properties of 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?

7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene has a molecular weight of 1295.28 g/mol, XLogP of 22.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[2-[4-[6-(2-tert-butyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-17-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-6,18-dioxa-8,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene is sourced from PubChem (CID 123513280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).