2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione

C38H20O4 — CID 58300937

IUPAC2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cccc4c(-c5ccc6c(c5)C(=O)C(=O)c5ccccc5-6)cccc34)ccc2-c2ccccc21
InChIInChI=1S/C38H20O4/c39-35-31-9-3-1-7-27(31)29-17-15-21(19-33(29)37(35)41)23-11-5-14-26-24(12-6-13-25(23)26)22-16-18-30-28-8-2-4-10-32(28)36(40)38(42)34(30)20-22/h1-20H
InChIKeyMWTCOSXMNZMSJT-UHFFFAOYSA-N
MW540.57 g/mol
LogP8.27
Rot. Bonds2

About 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione

2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione (PubChem CID 58300937) has the molecular formula C38H20O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
PubChem CID58300937
Molecular FormulaC38H20O4
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cccc4c(-c5ccc6c(c5)C(=O)C(=O)c5ccccc5-6)cccc34)ccc2-c2ccccc21
InChIInChI=1S/C38H20O4/c39-35-31-9-3-1-7-27(31)29-17-15-21(19-33(29)37(35)41)23-11-5-14-26-24(12-6-13-25(23)26)22-16-18-30-28-8-2-4-10-32(28)36(40)38(42)34(30)20-22/h1-20H
InChIKeyMWTCOSXMNZMSJT-UHFFFAOYSA-N
XLogP8.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,7-dinaphthalen-1-ylfluoren-9-one
CID 146504296
2-phenanthren-1-ylfluoren-9-one
CID 90732038
2,6-di(anthracen-1-yl)anthracene-9,10-dione
CID 174779139
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
2-[5-(9,10-dioxophenanthren-2-yl)-3-pyridinyl]phenanthrene-9,10-dione
CID 58300963
phenanthrene-9,10-dione
CID 6763
sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
CID 140610885
CID 118898551
CID 118898551
2-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-one
CID 86020622
2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione
CID 58300940
10-methylidene-2-(2-phenylphenyl)anthracen-9-one
CID 90334807
5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 59156188

Frequently Asked Questions

What is the IUPAC name of 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione?
The IUPAC name of 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione (CID 58300937) is 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione.
What is the SMILES notation for 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione?
The canonical SMILES for 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione is O=C1C(=O)c2cc(-c3cccc4c(-c5ccc6c(c5)C(=O)C(=O)c5ccccc5-6)cccc34)ccc2-c2ccccc21.
What is the InChIKey of 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione?
The InChIKey is MWTCOSXMNZMSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20O4/c39-35-31-9-3-1-7-27(31)29-17-15-21(19-33(29)37(35)41)23-11-5-14-26-24(12-6-13-25(23)26)22-16-18-30-28-8-2-4-10-32(28)36(40)38(42)34(30)20-22/h1-20H.
What are the key properties of 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione?
2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione has a molecular weight of 540.57 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione is sourced from PubChem (CID 58300937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).