1,2,3,3a,4,5-hexahydroperylene

C20H18 — CID 18755049

IUPAC1,2,3,3a,4,5-hexahydroperylene
SMILESC1=c2c3c(c4cccc5cccc2c54)CCCC3CC1
InChIInChI=1S/C20H18/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-2,5-6,9-11,14H,3-4,7-8,12H2
InChIKeyIIGJDAOTDUESSU-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.71
Rot. Bonds

About 1,2,3,3a,4,5-hexahydroperylene

1,2,3,3a,4,5-hexahydroperylene (PubChem CID 18755049) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydroperylene.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydroperylene
PubChem CID18755049
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name1,2,3,3a,4,5-hexahydroperylene
SMILESC1=c2c3c(c4cccc5cccc2c54)CCCC3CC1
InChIInChI=1S/C20H18/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-2,5-6,9-11,14H,3-4,7-8,12H2
InChIKeyIIGJDAOTDUESSU-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydroperylene?
The IUPAC name of 1,2,3,3a,4,5-hexahydroperylene (CID 18755049) is 1,2,3,3a,4,5-hexahydroperylene.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydroperylene?
The canonical SMILES for 1,2,3,3a,4,5-hexahydroperylene is C1=c2c3c(c4cccc5cccc2c54)CCCC3CC1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydroperylene?
The InChIKey is IIGJDAOTDUESSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-2,5-6,9-11,14H,3-4,7-8,12H2.
What are the key properties of 1,2,3,3a,4,5-hexahydroperylene?
1,2,3,3a,4,5-hexahydroperylene has a molecular weight of 258.36 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydroperylene is sourced from PubChem (CID 18755049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).