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

C66H72O3 — CID 71506295

IUPAC5,12,19-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
SMILESCCCOc1cc2c(cc1C#Cc1ccc(C(C)(C)C)cc1)Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1C2
InChIInChI=1S/C66H72O3/c1-13-34-67-61-43-55-40-53-38-50(26-17-47-21-30-59(31-22-47)65(7,8)9)63(69-36-15-3)45-57(53)42-54-39-51(27-18-48-23-32-60(33-24-48)66(10,11)12)62(68-35-14-2)44-56(54)41-52(55)37-49(61)25-16-46-19-28-58(29-20-46)64(4,5)6/h19-24,28-33,37-39,43-45H,13-15,34-36,40-42H2,1-12H3
InChIKeyXLCJILRHDHWYDS-UHFFFAOYSA-N
MW913.30 g/mol
LogP15.23
Rot. Bonds9

About 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

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 (PubChem CID 71506295) has the molecular formula C66H72O3 and a molecular weight of 913.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,12,19-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
PubChem CID71506295
Molecular FormulaC66H72O3
Molecular Weight913.30 g/mol
Exact Mass912.55
IUPAC Name5,12,19-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
SMILESCCCOc1cc2c(cc1C#Cc1ccc(C(C)(C)C)cc1)Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1C2
InChIInChI=1S/C66H72O3/c1-13-34-67-61-43-55-40-53-38-50(26-17-47-21-30-59(31-22-47)65(7,8)9)63(69-36-15-3)45-57(53)42-54-39-51(27-18-48-23-32-60(33-24-48)66(10,11)12)62(68-35-14-2)44-56(54)41-52(55)37-49(61)25-16-46-19-28-58(29-20-46)64(4,5)6/h19-24,28-33,37-39,43-45H,13-15,34-36,40-42H2,1-12H3
InChIKeyXLCJILRHDHWYDS-UHFFFAOYSA-N
XLogP15.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.30
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 102321734
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CID 11828930
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
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1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
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2-[4-[4-[5-(4-tert-butylphenyl)-2-[4-[2-(4-ethynyl-2,5-dihexadecoxyphenyl)ethynyl]phenyl]-3-[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]phenyl]phenyl]phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc2c(cc1C#Cc1ccc(C(C)(C)C)cc1)Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1Cc1cc(OCCC)c(C#Cc3ccc(C(C)(C)C)cc3)cc1C2.
What is the InChIKey of 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?
The InChIKey is XLCJILRHDHWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72O3/c1-13-34-67-61-43-55-40-53-38-50(26-17-47-21-30-59(31-22-47)65(7,8)9)63(69-36-15-3)45-57(53)42-54-39-51(27-18-48-23-32-60(33-24-48)66(10,11)12)62(68-35-14-2)44-56(54)41-52(55)37-49(61)25-16-46-19-28-58(29-20-46)64(4,5)6/h19-24,28-33,37-39,43-45H,13-15,34-36,40-42H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 913.30 g/mol, XLogP of 15.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71506295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).