25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

C58H54F6O4 — CID 101449796

IUPAC25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)C2
InChIInChI=1S/C58H54F6O4/c1-5-27-65-53-43-11-9-12-44(53)36-48-32-42(18-16-40-21-25-52(26-22-40)58(62,63)64)34-50(56(48)68-30-8-4)38-46-14-10-13-45(54(46)66-28-6-2)37-49-33-41(31-47(35-43)55(49)67-29-7-3)17-15-39-19-23-51(24-20-39)57(59,60)61/h9-14,19-26,31-34H,5-8,27-30,35-38H2,1-4H3
InChIKeyDUTFHQZRPGKYIQ-UHFFFAOYSA-N
MW929.05 g/mol
LogP14.36
Rot. Bonds12

About 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (PubChem CID 101449796) has the molecular formula C58H54F6O4 and a molecular weight of 929.05 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
PubChem CID101449796
Molecular FormulaC58H54F6O4
Molecular Weight929.05 g/mol
Exact Mass928.39
IUPAC Name25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)C2
InChIInChI=1S/C58H54F6O4/c1-5-27-65-53-43-11-9-12-44(53)36-48-32-42(18-16-40-21-25-52(26-22-40)58(62,63)64)34-50(56(48)68-30-8-4)38-46-14-10-13-45(54(46)66-28-6-2)37-49-33-41(31-47(35-43)55(49)67-29-7-3)17-15-39-19-23-51(24-20-39)57(59,60)61/h9-14,19-26,31-34H,5-8,27-30,35-38H2,1-4H3
InChIKeyDUTFHQZRPGKYIQ-UHFFFAOYSA-N
XLogP14.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.05
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene with MolForge

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Related Compounds

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
25,26,27,28-tetrapropoxypentacyclo[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-carbonitrile
CID 132525726
25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]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 102213607
(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol
CID 100922219
5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 101365936
(25,26,27,28-tetrapropoxy-5-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-dodecaenyl)methanol
CID 101010259
11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[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 102450399
diphenyl-(25,26,27,28-tetrapropoxy-5-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-dodecaenyl)phosphane
CID 15523207
5,11-bis[(E)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 50923338
5-[(Z)-2-phenylethenyl]-25,26,27,28-tetrapropoxypentacyclo[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 101411586
5,12,19-tris[2-(4-tert-butylphenyl)ethynyl]-6,13,20-tripropoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71506295
5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 25214111

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (CID 101449796) is 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is CCCOc1c2cccc1Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C#Cc3ccc(C(F)(F)F)cc3)cc(c1OCCC)C2.
What is the InChIKey of 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The InChIKey is DUTFHQZRPGKYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F6O4/c1-5-27-65-53-43-11-9-12-44(53)36-48-32-42(18-16-40-21-25-52(26-22-40)58(62,63)64)34-50(56(48)68-30-8-4)38-46-14-10-13-45(54(46)66-28-6-2)37-49-33-41(31-47(35-43)55(49)67-29-7-3)17-15-39-19-23-51(24-20-39)57(59,60)61/h9-14,19-26,31-34H,5-8,27-30,35-38H2,1-4H3.
What are the key properties of 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene has a molecular weight of 929.05 g/mol, XLogP of 14.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is sourced from PubChem (CID 101449796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).