7H-purine;3,4,5,6-tetrahydrochrysene

C23H20N4 — CID 175316271

IUPAC7H-purine;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.c1ncc2[nH]cnc2n1
InChIInChI=1S/C18H16.C5H4N4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5(8-2-6-1)9-3-7-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,6,7,8,9)
InChIKeyPMJHPVWWBJNZKX-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.76
Rot. Bonds

About 7H-purine;3,4,5,6-tetrahydrochrysene

7H-purine;3,4,5,6-tetrahydrochrysene (PubChem CID 175316271) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 7H-purine;3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name7H-purine;3,4,5,6-tetrahydrochrysene
PubChem CID175316271
Molecular FormulaC23H20N4
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name7H-purine;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.c1ncc2[nH]cnc2n1
InChIInChI=1S/C18H16.C5H4N4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5(8-2-6-1)9-3-7-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,6,7,8,9)
InChIKeyPMJHPVWWBJNZKX-UHFFFAOYSA-N
XLogP4.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7H-purine;3,4,5,6-tetrahydrochrysene?
The IUPAC name of 7H-purine;3,4,5,6-tetrahydrochrysene (CID 175316271) is 7H-purine;3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 7H-purine;3,4,5,6-tetrahydrochrysene?
The canonical SMILES for 7H-purine;3,4,5,6-tetrahydrochrysene is C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.c1ncc2[nH]cnc2n1.
What is the InChIKey of 7H-purine;3,4,5,6-tetrahydrochrysene?
The InChIKey is PMJHPVWWBJNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H4N4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-4-5(8-2-6-1)9-3-7-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,6,7,8,9).
What are the key properties of 7H-purine;3,4,5,6-tetrahydrochrysene?
7H-purine;3,4,5,6-tetrahydrochrysene has a molecular weight of 352.44 g/mol, XLogP of 4.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purine;3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 175316271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).