1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene

C60H66O4 — CID 102251727

IUPAC1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
SMILESC#Cc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(C#C)c(OCCCCCC)c5OCCCCCC)ccc5ccc2c3c54)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C60H66O4/c1-7-13-17-21-41-61-57-45(11-5)25-33-51(59(57)63-43-23-19-15-9-3)35-29-47-27-31-49-38-40-54-48(28-32-50-37-39-53(47)55(49)56(50)54)30-36-52-34-26-46(12-6)58(62-42-22-18-14-8-2)60(52)64-44-24-20-16-10-4/h5-6,25-28,31-34,37-40H,7-10,13-24,41-44H2,1-4H3
InChIKeyCZMDRPIYQJIGOR-UHFFFAOYSA-N
MW851.18 g/mol
LogP15.18
Rot. Bonds24

About 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene

1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene (PubChem CID 102251727) has the molecular formula C60H66O4 and a molecular weight of 851.18 g/mol. Its IUPAC name is 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
PubChem CID102251727
Molecular FormulaC60H66O4
Molecular Weight851.18 g/mol
Exact Mass850.50
IUPAC Name1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
SMILESC#Cc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(C#C)c(OCCCCCC)c5OCCCCCC)ccc5ccc2c3c54)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C60H66O4/c1-7-13-17-21-41-61-57-45(11-5)25-33-51(59(57)63-43-23-19-15-9-3)35-29-47-27-31-49-38-40-54-48(28-32-50-37-39-53(47)55(49)56(50)54)30-36-52-34-26-46(12-6)58(62-42-22-18-14-8-2)60(52)64-44-24-20-16-10-4/h5-6,25-28,31-34,37-40H,7-10,13-24,41-44H2,1-4H3
InChIKeyCZMDRPIYQJIGOR-UHFFFAOYSA-N
XLogP15.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.18
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene?
The IUPAC name of 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene (CID 102251727) is 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene.
What is the SMILES notation for 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene?
The canonical SMILES for 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene is C#Cc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(C#C)c(OCCCCCC)c5OCCCCCC)ccc5ccc2c3c54)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene?
The InChIKey is CZMDRPIYQJIGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66O4/c1-7-13-17-21-41-61-57-45(11-5)25-33-51(59(57)63-43-23-19-15-9-3)35-29-47-27-31-49-38-40-54-48(28-32-50-37-39-53(47)55(49)56(50)54)30-36-52-34-26-46(12-6)58(62-42-22-18-14-8-2)60(52)64-44-24-20-16-10-4/h5-6,25-28,31-34,37-40H,7-10,13-24,41-44H2,1-4H3.
What are the key properties of 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene?
1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene has a molecular weight of 851.18 g/mol, XLogP of 15.18, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene is sourced from PubChem (CID 102251727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).