5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C68H74F6O2 — CID 102321734

About 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 102321734) has the molecular formula C68H74F6O2 and a molecular weight of 1037.33 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• PubChem CID: 102321734
• Molecular Formula: C68H74F6O2
• Molecular Weight: 1037.33 g/mol
• Exact Mass: 1036.56
• IUPAC Name: 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• SMILES: CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1C#Cc1ccc(C(F)(F)F)cc1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1C#Cc1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C68H74F6O2/c1-15-29-75-61-49-31-45-35-55(63(3,4)5)37-47(59(45)27-21-43-17-23-53(24-18-43)67(69,70)71)33-51-41-58(66(12,13)14)42-52(62(51)76-30-16-2)34-48-38-56(64(6,7)8)36-46(32-50(61)40-57(39-49)65(9,10)11)60(48)28-22-44-19-25-54(26-20-44)68(72,73)74/h17-20,23-26,35-42H,15-16,29-34H2,1-14H3
• InChIKey: UGNRIJQDVSYUIY-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.33
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The IUPAC name of 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 102321734) is 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The canonical SMILES for 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1C#Cc1ccc(C(F)(F)F)cc1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1C#Cc1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The InChIKey is UGNRIJQDVSYUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74F6O2/c1-15-29-75-61-49-31-45-35-55(63(3,4)5)37-47(59(45)27-21-43-17-23-53(24-18-43)67(69,70)71)33-51-41-58(66(12,13)14)42-52(62(51)76-30-16-2)34-48-38-56(64(6,7)8)36-46(32-50(61)40-57(39-49)65(9,10)11)60(48)28-22-44-19-25-54(26-20-44)68(72,73)74/h17-20,23-26,35-42H,15-16,29-34H2,1-14H3.

What are the key properties of 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1037.33 g/mol, XLogP of 17.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 102321734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).