1,2,3,4-tetraoctylpyrene

C48H74 — CID 149434411

IUPAC1,2,3,4-tetraoctylpyrene
SMILESCCCCCCCCc1c(CCCCCCCC)c2ccc3cccc4cc(CCCCCCCC)c(c1CCCCCCCC)c2c34
InChIInChI=1S/C48H74/c1-5-9-13-17-21-25-30-41-38-40-32-29-31-39-36-37-45-43(34-27-23-19-15-11-7-3)42(33-26-22-18-14-10-6-2)44(47(41)48(45)46(39)40)35-28-24-20-16-12-8-4/h29,31-32,36-38H,5-28,30,33-35H2,1-4H3
InChIKeyMMEODYNYHHCLIS-UHFFFAOYSA-N
MW651.12 g/mol
LogP16.20
Rot. Bonds28

About 1,2,3,4-tetraoctylpyrene

1,2,3,4-tetraoctylpyrene (PubChem CID 149434411) has the molecular formula C48H74 and a molecular weight of 651.12 g/mol. Its IUPAC name is 1,2,3,4-tetraoctylpyrene.

Molecular Properties

Compound Name1,2,3,4-tetraoctylpyrene
PubChem CID149434411
Molecular FormulaC48H74
Molecular Weight651.12 g/mol
Exact Mass650.58
IUPAC Name1,2,3,4-tetraoctylpyrene
SMILESCCCCCCCCc1c(CCCCCCCC)c2ccc3cccc4cc(CCCCCCCC)c(c1CCCCCCCC)c2c34
InChIInChI=1S/C48H74/c1-5-9-13-17-21-25-30-41-38-40-32-29-31-39-36-37-45-43(34-27-23-19-15-11-7-3)42(33-26-22-18-14-10-6-2)44(47(41)48(45)46(39)40)35-28-24-20-16-12-8-4/h29,31-32,36-38H,5-28,30,33-35H2,1-4H3
InChIKeyMMEODYNYHHCLIS-UHFFFAOYSA-N
XLogP16.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 516.20
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

2-hexylpyren-1-amine
CID 87887526
1-hexadecylpyrene
CID 12966317
10-decylpyren-1-amine
CID 87887464
1-dodecyl-3,4-dimethylperylene
CID 91013158
1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
3-octylpyren-1-amine
CID 87887098
1,2,3-trioctylnaphthalene
CID 20513034
1,6,8,13-tetrahexylovalene
CID 20828040
1,2,3,4-tetraethylpyrene
CID 123156770
1-hexylbenzo[a]pyrene
CID 139846085
2,3-dibromo-1,8-dioctylnaphthalene
CID 101389818
1,6-dioctadecylpyrene
CID 59510038

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetraoctylpyrene?
The IUPAC name of 1,2,3,4-tetraoctylpyrene (CID 149434411) is 1,2,3,4-tetraoctylpyrene.
What is the SMILES notation for 1,2,3,4-tetraoctylpyrene?
The canonical SMILES for 1,2,3,4-tetraoctylpyrene is CCCCCCCCc1c(CCCCCCCC)c2ccc3cccc4cc(CCCCCCCC)c(c1CCCCCCCC)c2c34.
What is the InChIKey of 1,2,3,4-tetraoctylpyrene?
The InChIKey is MMEODYNYHHCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74/c1-5-9-13-17-21-25-30-41-38-40-32-29-31-39-36-37-45-43(34-27-23-19-15-11-7-3)42(33-26-22-18-14-10-6-2)44(47(41)48(45)46(39)40)35-28-24-20-16-12-8-4/h29,31-32,36-38H,5-28,30,33-35H2,1-4H3.
What are the key properties of 1,2,3,4-tetraoctylpyrene?
1,2,3,4-tetraoctylpyrene has a molecular weight of 651.12 g/mol, XLogP of 16.20, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetraoctylpyrene is sourced from PubChem (CID 149434411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).