3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene

C64H32 — CID 101447774

IUPAC3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
SMILESC#Cc1ccc(C#Cc2ccc(C#Cc3cc(C#Cc4ccc(C#Cc5ccc(C#C)cc5)cc4)cc(C#Cc4ccc5c6cccc7cccc(c8cccc4c85)c76)c3)cc2)cc1
InChIInChI=1S/C64H32/c1-3-45-14-18-47(19-15-45)22-24-49-26-30-51(31-27-49)34-36-53-42-54(37-35-52-32-28-50(29-33-52)25-23-48-20-16-46(4-2)17-21-48)44-55(43-53)38-39-56-40-41-62-60-12-6-9-57-8-5-11-59(63(57)60)61-13-7-10-58(56)64(61)62/h1-2,5-21,26-33,40-44H
InChIKeyWTLOTTQLMGAAAZ-UHFFFAOYSA-N
MW800.96 g/mol
LogP12.70
Rot. Bonds

About 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene

3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene (PubChem CID 101447774) has the molecular formula C64H32 and a molecular weight of 800.96 g/mol. Its IUPAC name is 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene.

Molecular Properties

Compound Name3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
PubChem CID101447774
Molecular FormulaC64H32
Molecular Weight800.96 g/mol
Exact Mass800.25
IUPAC Name3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
SMILESC#Cc1ccc(C#Cc2ccc(C#Cc3cc(C#Cc4ccc(C#Cc5ccc(C#C)cc5)cc4)cc(C#Cc4ccc5c6cccc7cccc(c8cccc4c85)c76)c3)cc2)cc1
InChIInChI=1S/C64H32/c1-3-45-14-18-47(19-15-45)22-24-49-26-30-51(31-27-49)34-36-53-42-54(37-35-52-32-28-50(29-33-52)25-23-48-20-16-46(4-2)17-21-48)44-55(43-53)38-39-56-40-41-62-60-12-6-9-57-8-5-11-59(63(57)60)61-13-7-10-58(56)64(61)62/h1-2,5-21,26-33,40-44H
InChIKeyWTLOTTQLMGAAAZ-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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

3-(2-perylen-3-ylethynyl)phenol
CID 177060021
2-bromo-4-(2-perylen-3-ylethynyl)phenol
CID 177060022
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272
3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
CID 15374358
2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
CID 71445132
3-hex-1-ynylperylene
CID 11013017
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene?
The IUPAC name of 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene (CID 101447774) is 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene.
What is the SMILES notation for 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene?
The canonical SMILES for 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene is C#Cc1ccc(C#Cc2ccc(C#Cc3cc(C#Cc4ccc(C#Cc5ccc(C#C)cc5)cc4)cc(C#Cc4ccc5c6cccc7cccc(c8cccc4c85)c76)c3)cc2)cc1.
What is the InChIKey of 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene?
The InChIKey is WTLOTTQLMGAAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H32/c1-3-45-14-18-47(19-15-45)22-24-49-26-30-51(31-27-49)34-36-53-42-54(37-35-52-32-28-50(29-33-52)25-23-48-20-16-46(4-2)17-21-48)44-55(43-53)38-39-56-40-41-62-60-12-6-9-57-8-5-11-59(63(57)60)61-13-7-10-58(56)64(61)62/h1-2,5-21,26-33,40-44H.
What are the key properties of 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene?
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene has a molecular weight of 800.96 g/mol, XLogP of 12.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene is sourced from PubChem (CID 101447774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).