2-tert-butyl-4,5-dihydropyrene

C20H20 — CID 91512815

IUPAC2-tert-butyl-4,5-dihydropyrene
SMILESCC(C)(C)c1cc2c3c(ccc4cccc(c43)CC2)c1
InChIInChI=1S/C20H20/c1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyAZPSQLRCPOFYDD-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.39
Rot. Bonds

About 2-tert-butyl-4,5-dihydropyrene

2-tert-butyl-4,5-dihydropyrene (PubChem CID 91512815) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dihydropyrene.

Molecular Properties

Compound Name2-tert-butyl-4,5-dihydropyrene
PubChem CID91512815
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name2-tert-butyl-4,5-dihydropyrene
SMILESCC(C)(C)c1cc2c3c(ccc4cccc(c43)CC2)c1
InChIInChI=1S/C20H20/c1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyAZPSQLRCPOFYDD-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.39
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

4-tert-butyl-1,2-dihydroacenaphthylene
CID 12680926
1,2-dihydroacenaphthylene
CID 161018660
2,7-ditert-butylpyrene;ethane
CID 161091366
(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 173488965
5,8-ditert-butyl-2,3-dihydrophenalen-1-one
CID 101144956
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
1,2-dihydroacenaphthylene;perylene
CID 157201241
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385
(2R)-2-amino-2-pyren-2-ylpropanoic acid
CID 100968377
1,2-dihydroacenaphthylene-4-carboxamide;trihydrochloride
CID 140995624
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
CID 122487449
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dihydropyrene?
The IUPAC name of 2-tert-butyl-4,5-dihydropyrene (CID 91512815) is 2-tert-butyl-4,5-dihydropyrene.
What is the SMILES notation for 2-tert-butyl-4,5-dihydropyrene?
The canonical SMILES for 2-tert-butyl-4,5-dihydropyrene is CC(C)(C)c1cc2c3c(ccc4cccc(c43)CC2)c1.
What is the InChIKey of 2-tert-butyl-4,5-dihydropyrene?
The InChIKey is AZPSQLRCPOFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5-dihydropyrene?
2-tert-butyl-4,5-dihydropyrene has a molecular weight of 260.38 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dihydropyrene is sourced from PubChem (CID 91512815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).