4,9-di(propan-2-yl)pyrene

C22H22 — CID 145027852

IUPAC4,9-di(propan-2-yl)pyrene
SMILESCC(C)c1cc2cccc3c(C(C)C)cc4cccc1c4c23
InChIInChI=1S/C22H22/c1-13(2)19-11-15-7-6-10-18-20(14(3)4)12-16-8-5-9-17(19)21(16)22(15)18/h5-14H,1-4H3
InChIKeyCFZHPEOWECWOPN-UHFFFAOYSA-N
MW286.42 g/mol
LogP6.83
Rot. Bonds2

About 4,9-di(propan-2-yl)pyrene

4,9-di(propan-2-yl)pyrene (PubChem CID 145027852) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4,9-di(propan-2-yl)pyrene.

Molecular Properties

Compound Name4,9-di(propan-2-yl)pyrene
PubChem CID145027852
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name4,9-di(propan-2-yl)pyrene
SMILESCC(C)c1cc2cccc3c(C(C)C)cc4cccc1c4c23
InChIInChI=1S/C22H22/c1-13(2)19-11-15-7-6-10-18-20(14(3)4)12-16-8-5-9-17(19)21(16)22(15)18/h5-14H,1-4H3
InChIKeyCFZHPEOWECWOPN-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromo-4,9-di(propan-2-yl)pyrene
CID 118917639
1-propan-2-ylcoronene
CID 140649327
4-butan-2-ylpyrene
CID 155644437
6-propan-2-ylbenzo[a]anthracene
CID 90474215
1,2-di(propan-2-yl)perylene;isocyanic acid
CID 174845747
butane;1-propan-2-ylnaphthalene
CID 157253186
(2-propan-2-ylpyren-1-yl)phosphonic acid
CID 150049818
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane
CID 168795596
4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine
CID 102203933
di(anthracen-9-yl)-[6-di(anthracen-9-yl)boranyl-3,8-di(propan-2-yl)pyren-1-yl]borane
CID 168795531
phenyl(pyren-4-yl)methanol
CID 10733609

Frequently Asked Questions

What is the IUPAC name of 4,9-di(propan-2-yl)pyrene?
The IUPAC name of 4,9-di(propan-2-yl)pyrene (CID 145027852) is 4,9-di(propan-2-yl)pyrene.
What is the SMILES notation for 4,9-di(propan-2-yl)pyrene?
The canonical SMILES for 4,9-di(propan-2-yl)pyrene is CC(C)c1cc2cccc3c(C(C)C)cc4cccc1c4c23.
What is the InChIKey of 4,9-di(propan-2-yl)pyrene?
The InChIKey is CFZHPEOWECWOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-13(2)19-11-15-7-6-10-18-20(14(3)4)12-16-8-5-9-17(19)21(16)22(15)18/h5-14H,1-4H3.
What are the key properties of 4,9-di(propan-2-yl)pyrene?
4,9-di(propan-2-yl)pyrene has a molecular weight of 286.42 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-di(propan-2-yl)pyrene is sourced from PubChem (CID 145027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).