1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone

C30H12O9 — CID 90473021

IUPAC1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone
SMILESO=c1c2cccc(O)c2c(=O)c2c1c1c(=O)c3c(O)cccc3c(=O)c1c1c(=O)c3c(O)cccc3c(=O)c21
InChIInChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H
InChIKeyDNGCQXLPUZWYNB-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.20
Rot. Bonds

About 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone

1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone (PubChem CID 90473021) has the molecular formula C30H12O9 and a molecular weight of 516.42 g/mol. Its IUPAC name is 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone.

Molecular Properties

Compound Name1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone
PubChem CID90473021
Molecular FormulaC30H12O9
Molecular Weight516.42 g/mol
Exact Mass516.05
IUPAC Name1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone
SMILESO=c1c2cccc(O)c2c(=O)c2c1c1c(=O)c3c(O)cccc3c(=O)c1c1c(=O)c3c(O)cccc3c(=O)c21
InChIInChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H
InChIKeyDNGCQXLPUZWYNB-UHFFFAOYSA-N
XLogP2.20
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone?
The IUPAC name of 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone (CID 90473021) is 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone.
What is the SMILES notation for 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone?
The canonical SMILES for 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone is O=c1c2cccc(O)c2c(=O)c2c1c1c(=O)c3c(O)cccc3c(=O)c1c1c(=O)c3c(O)cccc3c(=O)c21.
What is the InChIKey of 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone?
The InChIKey is DNGCQXLPUZWYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H.
What are the key properties of 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone?
1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone has a molecular weight of 516.42 g/mol, XLogP of 2.20, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone is sourced from PubChem (CID 90473021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).