1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene

C60H42 — CID 23529986

IUPAC1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
SMILESc1cc2ccc3ccc(CCc4cc(CCc5ccc6ccc7cccc8ccc5c6c78)cc(CCc5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C60H42/c1-4-43-22-25-49-19-16-40(52-31-28-46(7-1)55(43)58(49)52)13-10-37-34-38(11-14-41-17-20-50-26-23-44-5-2-8-47-29-32-53(41)59(50)56(44)47)36-39(35-37)12-15-42-18-21-51-27-24-45-6-3-9-48-30-33-54(42)60(51)57(45)48/h1-9,16-36H,10-15H2
InChIKeyINZYRHBFCRWSOW-UHFFFAOYSA-N
MW763.00 g/mol
LogP15.73
Rot. Bonds9

About 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene

1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene (PubChem CID 23529986) has the molecular formula C60H42 and a molecular weight of 763.00 g/mol. Its IUPAC name is 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene.

Molecular Properties

Compound Name1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
PubChem CID23529986
Molecular FormulaC60H42
Molecular Weight763.00 g/mol
Exact Mass762.33
IUPAC Name1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
SMILESc1cc2ccc3ccc(CCc4cc(CCc5ccc6ccc7cccc8ccc5c6c78)cc(CCc5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C60H42/c1-4-43-22-25-49-19-16-40(52-31-28-46(7-1)55(43)58(49)52)13-10-37-34-38(11-14-41-17-20-50-26-23-44-5-2-8-47-29-32-53(41)59(50)56(44)47)36-39(35-37)12-15-42-18-21-51-27-24-45-6-3-9-48-30-33-54(42)60(51)57(45)48/h1-9,16-36H,10-15H2
InChIKeyINZYRHBFCRWSOW-UHFFFAOYSA-N
XLogP15.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene?
The IUPAC name of 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene (CID 23529986) is 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene.
What is the SMILES notation for 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene?
The canonical SMILES for 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene is c1cc2ccc3ccc(CCc4cc(CCc5ccc6ccc7cccc8ccc5c6c78)cc(CCc5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene?
The InChIKey is INZYRHBFCRWSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42/c1-4-43-22-25-49-19-16-40(52-31-28-46(7-1)55(43)58(49)52)13-10-37-34-38(11-14-41-17-20-50-26-23-44-5-2-8-47-29-32-53(41)59(50)56(44)47)36-39(35-37)12-15-42-18-21-51-27-24-45-6-3-9-48-30-33-54(42)60(51)57(45)48/h1-9,16-36H,10-15H2.
What are the key properties of 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene?
1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene has a molecular weight of 763.00 g/mol, XLogP of 15.73, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene is sourced from PubChem (CID 23529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).