benzo[a]anthracen-4-yl dihydrogen phosphate

C18H13O4P — CID 175921011

IUPACbenzo[a]anthracen-4-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C18H13O4P/c19-23(20,21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15/h1-11H,(H2,19,20,21)
InChIKeyUPLGZDHXVLMQBT-UHFFFAOYSA-N
MW324.27 g/mol
LogP4.62
Rot. Bonds2

About benzo[a]anthracen-4-yl dihydrogen phosphate

benzo[a]anthracen-4-yl dihydrogen phosphate (PubChem CID 175921011) has the molecular formula C18H13O4P and a molecular weight of 324.27 g/mol. Its IUPAC name is benzo[a]anthracen-4-yl dihydrogen phosphate.

Molecular Properties

Compound Namebenzo[a]anthracen-4-yl dihydrogen phosphate
PubChem CID175921011
Molecular FormulaC18H13O4P
Molecular Weight324.27 g/mol
Exact Mass324.06
IUPAC Namebenzo[a]anthracen-4-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C18H13O4P/c19-23(20,21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15/h1-11H,(H2,19,20,21)
InChIKeyUPLGZDHXVLMQBT-UHFFFAOYSA-N
XLogP4.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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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Related Compounds

(7-hydroxynaphthalen-1-yl) dihydrogen phosphate
CID 153322561
[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate
CID 175372696
dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
CID 177268309
(2,3-dinaphthalen-2-ylphenyl) dihydrogen phosphate
CID 68585112
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
(5-hydroxynaphthalen-2-yl) dihydrogen phosphate
CID 146268458
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
CID 15162418
1-anthracen-1-ylperoxyanthracene
CID 87977353
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
boric acid;4-methylbenzo[a]anthracene
CID 175072566

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-4-yl dihydrogen phosphate?
The IUPAC name of benzo[a]anthracen-4-yl dihydrogen phosphate (CID 175921011) is benzo[a]anthracen-4-yl dihydrogen phosphate.
What is the SMILES notation for benzo[a]anthracen-4-yl dihydrogen phosphate?
The canonical SMILES for benzo[a]anthracen-4-yl dihydrogen phosphate is O=P(O)(O)Oc1cccc2c1ccc1cc3ccccc3cc12.
What is the InChIKey of benzo[a]anthracen-4-yl dihydrogen phosphate?
The InChIKey is UPLGZDHXVLMQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O4P/c19-23(20,21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15/h1-11H,(H2,19,20,21).
What are the key properties of benzo[a]anthracen-4-yl dihydrogen phosphate?
benzo[a]anthracen-4-yl dihydrogen phosphate has a molecular weight of 324.27 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-4-yl dihydrogen phosphate is sourced from PubChem (CID 175921011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).