(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole

C26H25OP — CID 172908374

IUPAC(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole
SMILESC[C@@H]1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C
InChIInChI=1S/C26H25OP/c1-17-27-23-15-9-14-22(25(23)28(17)26(2,3)4)24-20-12-7-5-10-18(20)16-19-11-6-8-13-21(19)24/h5-17H,1-4H3/t17-,28-/m1/s1
InChIKeyYOXUHULUPBYLBU-JYRCXFKTSA-N
MW384.46 g/mol
LogP7.30
Rot. Bonds1

About (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole

(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole (PubChem CID 172908374) has the molecular formula C26H25OP and a molecular weight of 384.46 g/mol. Its IUPAC name is (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole
PubChem CID172908374
Molecular FormulaC26H25OP
Molecular Weight384.46 g/mol
Exact Mass384.16
IUPAC Name(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole
SMILESC[C@@H]1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C
InChIInChI=1S/C26H25OP/c1-17-27-23-15-9-14-22(25(23)28(17)26(2,3)4)24-20-12-7-5-10-18(20)16-19-11-6-8-13-21(19)24/h5-17H,1-4H3/t17-,28-/m1/s1
InChIKeyYOXUHULUPBYLBU-JYRCXFKTSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 57.30
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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Launch Full Analysis

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
(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole
CID 155888148
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole
CID 172908380
4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
CID 52921314
(3S)-3-tert-butyl-4-[(3S)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 155887989
(2S,3R)-3-tert-butyl-4-[(2S,3R)-3-tert-butyl-2-propan-2-yl-2H-1,3-benzoxaphosphol-4-yl]-2-propan-2-yl-2H-1,3-benzoxaphosphole
CID 158236642
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
CID 172908347
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
CID 177440894
9-anthracen-9-ylanthracene;toluene
CID 86148014
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole?
The IUPAC name of (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole (CID 172908374) is (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole is C[C@@H]1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C.
What is the InChIKey of (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole?
The InChIKey is YOXUHULUPBYLBU-JYRCXFKTSA-N. The full InChI is InChI=1S/C26H25OP/c1-17-27-23-15-9-14-22(25(23)28(17)26(2,3)4)24-20-12-7-5-10-18(20)16-19-11-6-8-13-21(19)24/h5-17H,1-4H3/t17-,28-/m1/s1.
What are the key properties of (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole?
(2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole has a molecular weight of 384.46 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-anthracen-9-yl-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 172908374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).