1-(22-pyren-1-yldocosyl)pyrene

C54H62 — CID 71394694

IUPAC1-(22-pyren-1-yldocosyl)pyrene
SMILESc1cc2ccc3ccc(CCCCCCCCCCCCCCCCCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C54H62/c1(3-5-7-9-11-13-15-17-19-23-41-29-31-47-35-33-43-25-21-27-45-37-39-49(41)53(47)51(43)45)2-4-6-8-10-12-14-16-18-20-24-42-30-32-48-36-34-44-26-22-28-46-38-40-50(42)54(48)52(44)46/h21-22,25-40H,1-20,23-24H2
InChIKeyIWJBUSHKVBKDRH-UHFFFAOYSA-N
MW711.09 g/mol
LogP17.07
Rot. Bonds23

About 1-(22-pyren-1-yldocosyl)pyrene

1-(22-pyren-1-yldocosyl)pyrene (PubChem CID 71394694) has the molecular formula C54H62 and a molecular weight of 711.09 g/mol. Its IUPAC name is 1-(22-pyren-1-yldocosyl)pyrene.

Molecular Properties

Compound Name1-(22-pyren-1-yldocosyl)pyrene
PubChem CID71394694
Molecular FormulaC54H62
Molecular Weight711.09 g/mol
Exact Mass710.49
IUPAC Name1-(22-pyren-1-yldocosyl)pyrene
SMILESc1cc2ccc3ccc(CCCCCCCCCCCCCCCCCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C54H62/c1(3-5-7-9-11-13-15-17-19-23-41-29-31-47-35-33-43-25-21-27-45-37-39-49(41)53(47)51(43)45)2-4-6-8-10-12-14-16-18-20-24-42-30-32-48-36-34-44-26-22-28-46-38-40-50(42)54(48)52(44)46/h21-22,25-40H,1-20,23-24H2
InChIKeyIWJBUSHKVBKDRH-UHFFFAOYSA-N
XLogP17.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.09
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 71394703
1-hexadecylpyrene
CID 12966317
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
4-pyren-1-ylbutanoic acid
CID 158173508
N-(4-pyren-1-ylbutyl)ethanimine
CID 102513984
1,6-dioctadecylpyrene
CID 59510038
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843

Frequently Asked Questions

What is the IUPAC name of 1-(22-pyren-1-yldocosyl)pyrene?
The IUPAC name of 1-(22-pyren-1-yldocosyl)pyrene (CID 71394694) is 1-(22-pyren-1-yldocosyl)pyrene.
What is the SMILES notation for 1-(22-pyren-1-yldocosyl)pyrene?
The canonical SMILES for 1-(22-pyren-1-yldocosyl)pyrene is c1cc2ccc3ccc(CCCCCCCCCCCCCCCCCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 1-(22-pyren-1-yldocosyl)pyrene?
The InChIKey is IWJBUSHKVBKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62/c1(3-5-7-9-11-13-15-17-19-23-41-29-31-47-35-33-43-25-21-27-45-37-39-49(41)53(47)51(43)45)2-4-6-8-10-12-14-16-18-20-24-42-30-32-48-36-34-44-26-22-28-46-38-40-50(42)54(48)52(44)46/h21-22,25-40H,1-20,23-24H2.
What are the key properties of 1-(22-pyren-1-yldocosyl)pyrene?
1-(22-pyren-1-yldocosyl)pyrene has a molecular weight of 711.09 g/mol, XLogP of 17.07, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(22-pyren-1-yldocosyl)pyrene is sourced from PubChem (CID 71394694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).