3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

C52H42O — CID 102126093

IUPAC3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
SMILESC#Cc1c2c(c(C#Cc3ccc(OCCCCCCCC)cc3)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C52H42O/c1-3-5-6-7-8-17-32-53-34-29-26-33(27-30-34)28-31-44-51-47-40-22-13-9-18-36(40)45(37-19-10-14-23-41(37)47)49(51)35(4-2)50-46-38-20-11-15-24-42(38)48(52(44)50)43-25-16-12-21-39(43)46/h2,9-16,18-27,29-30,45-48H,3,5-8,17,32H2,1H3
InChIKeyBHQOZXBAMTXYLH-UHFFFAOYSA-N
MW682.91 g/mol
LogP11.78
Rot. Bonds8

About 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (PubChem CID 102126093) has the molecular formula C52H42O and a molecular weight of 682.91 g/mol. Its IUPAC name is 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.

Molecular Properties

Compound Name3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
PubChem CID102126093
Molecular FormulaC52H42O
Molecular Weight682.91 g/mol
Exact Mass682.32
IUPAC Name3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
SMILESC#Cc1c2c(c(C#Cc3ccc(OCCCCCCCC)cc3)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C52H42O/c1-3-5-6-7-8-17-32-53-34-29-26-33(27-30-34)28-31-44-51-47-40-22-13-9-18-36(40)45(37-19-10-14-23-41(37)47)49(51)35(4-2)50-46-38-20-11-15-24-42(38)48(52(44)50)43-25-16-12-21-39(43)46/h2,9-16,18-27,29-30,45-48H,3,5-8,17,32H2,1H3
InChIKeyBHQOZXBAMTXYLH-UHFFFAOYSA-N
XLogP11.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The IUPAC name of 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (CID 102126093) is 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.
What is the SMILES notation for 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The canonical SMILES for 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is C#Cc1c2c(c(C#Cc3ccc(OCCCCCCCC)cc3)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The InChIKey is BHQOZXBAMTXYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O/c1-3-5-6-7-8-17-32-53-34-29-26-33(27-30-34)28-31-44-51-47-40-22-13-9-18-36(40)45(37-19-10-14-23-41(37)47)49(51)35(4-2)50-46-38-20-11-15-24-42(38)48(52(44)50)43-25-16-12-21-39(43)46/h2,9-16,18-27,29-30,45-48H,3,5-8,17,32H2,1H3.
What are the key properties of 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene has a molecular weight of 682.91 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is sourced from PubChem (CID 102126093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).