8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione

C18H10O2 — CID 169434082

IUPAC8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)c1ccc3ccccc3c1C2=O
InChIInChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H/i3D,4D,7D,8D
InChIKeyLHMRXAIRPKSGDE-KNIGXJNHSA-N
MW262.30 g/mol
LogP3.62
Rot. Bonds

About 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione

8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione (PubChem CID 169434082) has the molecular formula C18H10O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
PubChem CID169434082
Molecular FormulaC18H10O2
Molecular Weight262.30 g/mol
Exact Mass262.09
IUPAC Name8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)c1ccc3ccccc3c1C2=O
InChIInChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H/i3D,4D,7D,8D
InChIKeyLHMRXAIRPKSGDE-KNIGXJNHSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzo[c]fluoren-7-one
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
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
8-bromobenzo[a]anthracene-7,12-dione;4,8-dibromobenzo[a]anthracene-7,12-dione
CID 160743910
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
1-hydroxyphenanthrene-3,4-dione
CID 14905308
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
benzo[b]fluorene-11-thione;benzo[c]fluoren-7-one
CID 159467800
10-(2-hydroxyethyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
CID 71596614
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
naphtho[1,2-h]quinoline-11,12-dione
CID 126542594

Frequently Asked Questions

What is the IUPAC name of 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione?
The IUPAC name of 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione (CID 169434082) is 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione is [2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)c1ccc3ccccc3c1C2=O.
What is the InChIKey of 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione?
The InChIKey is LHMRXAIRPKSGDE-KNIGXJNHSA-N. The full InChI is InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H/i3D,4D,7D,8D.
What are the key properties of 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione?
8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione has a molecular weight of 262.30 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,10,11-tetradeuteriobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 169434082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).