pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione

C23H14O2 — CID 101357131

IUPACpentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2cc3c(cc21)=CC1=CC=CC=C(C=3)C1
InChIInChI=1S/C23H14O2/c24-22-18-7-3-4-8-19(18)23(25)21-13-17-11-15-6-2-1-5-14(9-15)10-16(17)12-20(21)22/h1-8,10-13H,9H2
InChIKeyASBJSARBTZHBMA-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.85
Rot. Bonds

About pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione

pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione (PubChem CID 101357131) has the molecular formula C23H14O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione.

Molecular Properties

Compound Namepentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione
PubChem CID101357131
Molecular FormulaC23H14O2
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Namepentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2cc3c(cc21)=CC1=CC=CC=C(C=3)C1
InChIInChI=1S/C23H14O2/c24-22-18-7-3-4-8-19(18)23(25)21-13-17-11-15-6-2-1-5-14(9-15)10-16(17)12-20(21)22/h1-8,10-13H,9H2
InChIKeyASBJSARBTZHBMA-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione?
The IUPAC name of pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione (CID 101357131) is pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione.
What is the SMILES notation for pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione?
The canonical SMILES for pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione is O=C1c2ccccc2C(=O)c2cc3c(cc21)=CC1=CC=CC=C(C=3)C1.
What is the InChIKey of pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione?
The InChIKey is ASBJSARBTZHBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O2/c24-22-18-7-3-4-8-19(18)23(25)21-13-17-11-15-6-2-1-5-14(9-15)10-16(17)12-20(21)22/h1-8,10-13H,9H2.
What are the key properties of pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione?
pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione has a molecular weight of 322.36 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[16.4.1.03,16.05,14.07,12]tricosa-1(22),2,4,7,9,11,14,16,18,20-decaene-6,13-dione is sourced from PubChem (CID 101357131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).