3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione

C28H14O6 — CID 10343512

IUPAC3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
SMILESO=C1C(=O)C(C2C(=O)C(=O)c3ccc4ccccc4c3C2=O)C(=O)c2c1ccc1ccccc21
InChIInChI=1S/C28H14O6/c29-23-17-11-9-13-5-1-3-7-15(13)19(17)25(31)21(27(23)33)22-26(32)20-16-8-4-2-6-14(16)10-12-18(20)24(30)28(22)34/h1-12,21-22H
InChIKeyGXWLAIGPEALQKM-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.82
Rot. Bonds1

About 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione

3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione (PubChem CID 10343512) has the molecular formula C28H14O6 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione.

Molecular Properties

Compound Name3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
PubChem CID10343512
Molecular FormulaC28H14O6
Molecular Weight446.41 g/mol
Exact Mass446.08
IUPAC Name3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
SMILESO=C1C(=O)C(C2C(=O)C(=O)c3ccc4ccccc4c3C2=O)C(=O)c2c1ccc1ccccc21
InChIInChI=1S/C28H14O6/c29-23-17-11-9-13-5-1-3-7-15(13)19(17)25(31)21(27(23)33)22-26(32)20-16-8-4-2-6-14(16)10-12-18(20)24(30)28(22)34/h1-12,21-22H
InChIKeyGXWLAIGPEALQKM-UHFFFAOYSA-N
XLogP3.82
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 22413
heptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaen-16-one
CID 102495054
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
CID 169434082
17-iminoheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,19,21(30),22,24,26,28-tetradecaen-16-one
CID 155933213
1-hydroxyphenanthrene-3,4-dione
CID 14905308
8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
CID 160743910
benzo[b]fluorene-11-thione;benzo[c]fluoren-7-one
CID 159467800
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
CID 3124710
17-methoxypentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-one
CID 11243834

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione?
The IUPAC name of 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione (CID 10343512) is 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione.
What is the SMILES notation for 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione?
The canonical SMILES for 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione is O=C1C(=O)C(C2C(=O)C(=O)c3ccc4ccccc4c3C2=O)C(=O)c2c1ccc1ccccc21.
What is the InChIKey of 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione?
The InChIKey is GXWLAIGPEALQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O6/c29-23-17-11-9-13-5-1-3-7-15(13)19(17)25(31)21(27(23)33)22-26(32)20-16-8-4-2-6-14(16)10-12-18(20)24(30)28(22)34/h1-12,21-22H.
What are the key properties of 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione?
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione has a molecular weight of 446.41 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione is sourced from PubChem (CID 10343512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).