3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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

C74H86O2 — CID 58846765

About 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 58846765) has the molecular formula C74H86O2 and a molecular weight of 1007.50 g/mol. Its IUPAC name is 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 Name: 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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: 58846765
• Molecular Formula: C74H86O2
• Molecular Weight: 1007.50 g/mol
• Exact Mass: 1006.66
• IUPAC Name: 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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
• SMILES: CC#Cc1c2c(c(C#Cc3cc(OCCCCCCCCCCCCCC)c(C)cc3OCCCCCCCCCCCCCC)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C74H86O2/c1-5-8-10-12-14-16-18-20-22-24-26-36-49-75-65-52-54(66(51-53(65)4)76-50-37-27-25-23-21-19-17-15-13-11-9-6-2)47-48-64-73-69-59-43-32-28-39-55(59)67(56-40-29-33-44-60(56)69)71(73)63(38-7-3)72-68-57-41-30-34-45-61(57)70(74(64)72)62-46-35-31-42-58(62)68/h28-35,39-46,51-52,67-70H,5-6,8-27,36-37,49-50H2,1-4H3
• InChIKey: SVTFNCQIEBDQSY-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.50
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 58846765) is 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 CC#Cc1c2c(c(C#Cc3cc(OCCCCCCCCCCCCCC)c(C)cc3OCCCCCCCCCCCCCC)c3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.

What is the InChIKey of 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 SVTFNCQIEBDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86O2/c1-5-8-10-12-14-16-18-20-22-24-26-36-49-75-65-52-54(66(51-53(65)4)76-50-37-27-25-23-21-19-17-15-13-11-9-6-2)47-48-64-73-69-59-43-32-28-39-55(59)67(56-40-29-33-44-60(56)69)71(73)63(38-7-3)72-68-57-41-30-34-45-61(57)70(74(64)72)62-46-35-31-42-58(62)68/h28-35,39-46,51-52,67-70H,5-6,8-27,36-37,49-50H2,1-4H3.

What are the key properties of 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 1007.50 g/mol, XLogP of 19.90, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[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 58846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).