(2-propan-2-ylpyren-1-yl)phosphonic acid

C19H17O3P — CID 150049818

IUPAC(2-propan-2-ylpyren-1-yl)phosphonic acid
SMILESCC(C)c1cc2ccc3cccc4ccc(c1P(=O)(O)O)c2c34
InChIInChI=1S/C19H17O3P/c1-11(2)16-10-14-7-6-12-4-3-5-13-8-9-15(18(14)17(12)13)19(16)23(20,21)22/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyDLBKRTLYZHGOCJ-UHFFFAOYSA-N
MW324.32 g/mol
LogP4.51
Rot. Bonds2

About (2-propan-2-ylpyren-1-yl)phosphonic acid

(2-propan-2-ylpyren-1-yl)phosphonic acid (PubChem CID 150049818) has the molecular formula C19H17O3P and a molecular weight of 324.32 g/mol. Its IUPAC name is (2-propan-2-ylpyren-1-yl)phosphonic acid.

Molecular Properties

Compound Name(2-propan-2-ylpyren-1-yl)phosphonic acid
PubChem CID150049818
Molecular FormulaC19H17O3P
Molecular Weight324.32 g/mol
Exact Mass324.09
IUPAC Name(2-propan-2-ylpyren-1-yl)phosphonic acid
SMILESCC(C)c1cc2ccc3cccc4ccc(c1P(=O)(O)O)c2c34
InChIInChI=1S/C19H17O3P/c1-11(2)16-10-14-7-6-12-4-3-5-13-8-9-15(18(14)17(12)13)19(16)23(20,21)22/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyDLBKRTLYZHGOCJ-UHFFFAOYSA-N
XLogP4.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,9-di(propan-2-yl)pyrene
CID 145027852
1-propan-2-ylcoronene
CID 140649327
1-(1-nitropyren-2-yl)ethanol
CID 25186271
4-butan-2-ylpyrene
CID 155644437
3-pyren-1-ylbutan-2-one
CID 129287617
(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
CID 151335368
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
2-(1-methoxypyren-2-yl)propan-1-amine
CID 170435018
1,2-di(propan-2-yl)perylene;isocyanic acid
CID 174845747
1,2-dibromo-4,9-di(propan-2-yl)pyrene
CID 118917639
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylpyren-1-yl)phosphonic acid?
The IUPAC name of (2-propan-2-ylpyren-1-yl)phosphonic acid (CID 150049818) is (2-propan-2-ylpyren-1-yl)phosphonic acid.
What is the SMILES notation for (2-propan-2-ylpyren-1-yl)phosphonic acid?
The canonical SMILES for (2-propan-2-ylpyren-1-yl)phosphonic acid is CC(C)c1cc2ccc3cccc4ccc(c1P(=O)(O)O)c2c34.
What is the InChIKey of (2-propan-2-ylpyren-1-yl)phosphonic acid?
The InChIKey is DLBKRTLYZHGOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O3P/c1-11(2)16-10-14-7-6-12-4-3-5-13-8-9-15(18(14)17(12)13)19(16)23(20,21)22/h3-11H,1-2H3,(H2,20,21,22).
What are the key properties of (2-propan-2-ylpyren-1-yl)phosphonic acid?
(2-propan-2-ylpyren-1-yl)phosphonic acid has a molecular weight of 324.32 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylpyren-1-yl)phosphonic acid is sourced from PubChem (CID 150049818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).