2,7-dimethyl-4,5-dihydropyrene;ethane

C22H28 — CID 91511464

IUPAC2,7-dimethyl-4,5-dihydropyrene;ethane
SMILESCC.CC.Cc1cc2c3c(ccc4cc(C)cc(c43)CC2)c1
InChIInChI=1S/C18H16.2C2H6/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;2*1-2/h3,5,7-10H,4,6H2,1-2H3;2*1-2H3
InChIKeyJIDFSQZRYJWXTD-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.76
Rot. Bonds

About 2,7-dimethyl-4,5-dihydropyrene;ethane

2,7-dimethyl-4,5-dihydropyrene;ethane (PubChem CID 91511464) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2,7-dimethyl-4,5-dihydropyrene;ethane.

Molecular Properties

Compound Name2,7-dimethyl-4,5-dihydropyrene;ethane
PubChem CID91511464
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name2,7-dimethyl-4,5-dihydropyrene;ethane
SMILESCC.CC.Cc1cc2c3c(ccc4cc(C)cc(c43)CC2)c1
InChIInChI=1S/C18H16.2C2H6/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;2*1-2/h3,5,7-10H,4,6H2,1-2H3;2*1-2H3
InChIKeyJIDFSQZRYJWXTD-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.76
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

ethane;2-methyl-4,5,9,10-tetrahydropyrene
CID 144543507
ethane;2-methyl-4,5,9,10-tetrahydropyrene
CID 91241370
2-iodo-7-methylpyrene
CID 143848357
CID 140768421
CID 140768421
2,7-dimethylphenanthrene;ethane
CID 91503011
4-methyl-1,2-dihydroacenaphthylene;5-methyl-1,2-dihydroacenaphthylene;5-methyl-2,3-dihydro-1H-indene;bis(6-methyl-1,2,3,4-tetrahydronaphthalene)
CID 158441107
2-tert-butyl-4,5-dihydropyrene
CID 91512815
8-methylpentacyclo[8.6.2.02,5.06,18.013,17]octadeca-1(16),2(5),6,8,10(18),11,13(17),14-octaene
CID 123187925
2,7-dimethyl-9,10-dihydrophenanthrene
CID 23550290
6,13-dimethyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 67547862
3,10-dimethyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
CID 21042275
ethane;1,3,5-trimethylbenzene
CID 91530079

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4,5-dihydropyrene;ethane?
The IUPAC name of 2,7-dimethyl-4,5-dihydropyrene;ethane (CID 91511464) is 2,7-dimethyl-4,5-dihydropyrene;ethane.
What is the SMILES notation for 2,7-dimethyl-4,5-dihydropyrene;ethane?
The canonical SMILES for 2,7-dimethyl-4,5-dihydropyrene;ethane is CC.CC.Cc1cc2c3c(ccc4cc(C)cc(c43)CC2)c1.
What is the InChIKey of 2,7-dimethyl-4,5-dihydropyrene;ethane?
The InChIKey is JIDFSQZRYJWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.2C2H6/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;2*1-2/h3,5,7-10H,4,6H2,1-2H3;2*1-2H3.
What are the key properties of 2,7-dimethyl-4,5-dihydropyrene;ethane?
2,7-dimethyl-4,5-dihydropyrene;ethane has a molecular weight of 292.47 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4,5-dihydropyrene;ethane is sourced from PubChem (CID 91511464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).