2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione

C33H17NO4 — CID 58300963

IUPAC2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cncc(-c4ccc5c(c4)C(=O)C(=O)c4ccccc4-5)c3)ccc2-c2ccccc21
InChIInChI=1S/C33H17NO4/c35-30-26-7-3-1-5-22(26)24-11-9-18(14-28(24)32(30)37)20-13-21(17-34-16-20)19-10-12-25-23-6-2-4-8-27(23)31(36)33(38)29(25)15-19/h1-17H
InChIKeyDGDQTJLMXMDOID-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.51
Rot. Bonds2

About 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione

2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione (PubChem CID 58300963) has the molecular formula C33H17NO4 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione
PubChem CID58300963
Molecular FormulaC33H17NO4
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cncc(-c4ccc5c(c4)C(=O)C(=O)c4ccccc4-5)c3)ccc2-c2ccccc21
InChIInChI=1S/C33H17NO4/c35-30-26-7-3-1-5-22(26)24-11-9-18(14-28(24)32(30)37)20-13-21(17-34-16-20)19-10-12-25-23-6-2-4-8-27(23)31(36)33(38)29(25)15-19/h1-17H
InChIKeyDGDQTJLMXMDOID-UHFFFAOYSA-N
XLogP6.51
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione?
The IUPAC name of 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione (CID 58300963) is 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione.
What is the SMILES notation for 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione?
The canonical SMILES for 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione is O=C1C(=O)c2cc(-c3cncc(-c4ccc5c(c4)C(=O)C(=O)c4ccccc4-5)c3)ccc2-c2ccccc21.
What is the InChIKey of 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione?
The InChIKey is DGDQTJLMXMDOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17NO4/c35-30-26-7-3-1-5-22(26)24-11-9-18(14-28(24)32(30)37)20-13-21(17-34-16-20)19-10-12-25-23-6-2-4-8-27(23)31(36)33(38)29(25)15-19/h1-17H.
What are the key properties of 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione?
2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione has a molecular weight of 491.50 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione is sourced from PubChem (CID 58300963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).