4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole

C25H23OP — CID 52921314

IUPAC4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)P1COc2cccc(-c3c4ccccc4cc4ccccc34)c21
InChIInChI=1S/C25H23OP/c1-25(2,3)27-16-26-22-14-8-13-21(24(22)27)23-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)23/h4-15H,16H2,1-3H3
InChIKeyHKAWVLHXUZNLPP-UHFFFAOYSA-N
MW370.43 g/mol
LogP6.92
Rot. Bonds1

About 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole

4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole (PubChem CID 52921314) has the molecular formula C25H23OP and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
PubChem CID52921314
Molecular FormulaC25H23OP
Molecular Weight370.43 g/mol
Exact Mass370.15
IUPAC Name4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)P1COc2cccc(-c3c4ccccc4cc4ccccc34)c21
InChIInChI=1S/C25H23OP/c1-25(2,3)27-16-26-22-14-8-13-21(24(22)27)23-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)23/h4-15H,16H2,1-3H3
InChIKeyHKAWVLHXUZNLPP-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-anthracen-9-yl-2-(4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl)-3-tert-butyl-2H-1,3-benzoxaphosphole
CID 78141974
(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole
CID 172908374
(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole
CID 155888148
(3R)-3-tert-butyl-4-methyl-2H-1,3-benzoxaphosphole
CID 70926228
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936
4-anthracen-9-yldibenzofuran
CID 167187282
14-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 171045518
9-anthracen-9-ylanthracene;toluene
CID 86148014
1,10-dinaphthalen-1-ylanthracene
CID 58645117
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158
N-tert-butyl-1-naphthalen-1-ylnaphthalen-2-amine
CID 146334999

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole?
The IUPAC name of 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole (CID 52921314) is 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole is CC(C)(C)P1COc2cccc(-c3c4ccccc4cc4ccccc34)c21.
What is the InChIKey of 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole?
The InChIKey is HKAWVLHXUZNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23OP/c1-25(2,3)27-16-26-22-14-8-13-21(24(22)27)23-19-11-6-4-9-17(19)15-18-10-5-7-12-20(18)23/h4-15H,16H2,1-3H3.
What are the key properties of 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole?
4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole has a molecular weight of 370.43 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 52921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).