(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate

C22H16O4 — CID 175082888

IUPAC(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate
SMILESCc1cccc2c1c(O)c(OC(=O)O)c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H16O4/c1-13-6-5-9-16-18-12-15(14-7-3-2-4-8-14)10-11-17(18)21(26-22(24)25)20(23)19(13)16/h2-12,23H,1H3,(H,24,25)
InChIKeyVVGJHERZVWHJPK-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.73
Rot. Bonds2

About (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate

(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate (PubChem CID 175082888) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate.

Molecular Properties

Compound Name(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate
PubChem CID175082888
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate
SMILESCc1cccc2c1c(O)c(OC(=O)O)c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H16O4/c1-13-6-5-9-16-18-12-15(14-7-3-2-4-8-14)10-11-17(18)21(26-22(24)25)20(23)19(13)16/h2-12,23H,1H3,(H,24,25)
InChIKeyVVGJHERZVWHJPK-UHFFFAOYSA-N
XLogP5.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate
CID 175081302
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
5-(4-methylphenyl)rubicene
CID 71421562
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
1,5-dimethyl-3-phenylnaphthalene
CID 171720915
ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile
CID 145448475
1,12-dimethyl-3,7-diphenylphenanthro[9,10-b]pyrazin-1-ium
CID 58224559
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
4-methyldibenzothiophene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(4-phenylphenyl)benzene;2-[3-(3-methylphenyl)phenyl]triphenylene;2-[3-(4-methylphenyl)phenyl]triphenylene;2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 159755832
(2-chloro-6-methylphenyl) hydrogen carbonate
CID 155766617

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate?
The IUPAC name of (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate (CID 175082888) is (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate.
What is the SMILES notation for (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate?
The canonical SMILES for (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate is Cc1cccc2c1c(O)c(OC(=O)O)c1ccc(-c3ccccc3)cc12.
What is the InChIKey of (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate?
The InChIKey is VVGJHERZVWHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-13-6-5-9-16-18-12-15(14-7-3-2-4-8-14)10-11-17(18)21(26-22(24)25)20(23)19(13)16/h2-12,23H,1H3,(H,24,25).
What are the key properties of (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate?
(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate has a molecular weight of 344.37 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate is sourced from PubChem (CID 175082888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).