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

C27H27OP — CID 155888148

IUPAC(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole
SMILESCCC1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C
InChIInChI=1S/C27H27OP/c1-5-24-28-23-16-10-15-22(26(23)29(24)27(2,3)4)25-20-13-8-6-11-18(20)17-19-12-7-9-14-21(19)25/h6-17,24H,5H2,1-4H3/t24?,29-/m1/s1
InChIKeyQPWCJINMYWPGIX-HOINCLMKSA-N
MW398.49 g/mol
LogP7.69
Rot. Bonds2

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

(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole (PubChem CID 155888148) has the molecular formula C27H27OP and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole
PubChem CID155888148
Molecular FormulaC27H27OP
Molecular Weight398.49 g/mol
Exact Mass398.18
IUPAC Name(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole
SMILESCCC1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C
InChIInChI=1S/C27H27OP/c1-5-24-28-23-16-10-15-22(26(23)29(24)27(2,3)4)25-20-13-8-6-11-18(20)17-19-12-7-9-14-21(19)25/h6-17,24H,5H2,1-4H3/t24?,29-/m1/s1
InChIKeyQPWCJINMYWPGIX-HOINCLMKSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 57.69
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
(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
4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
CID 52921314
(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 155887923
(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
(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)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
1,10-dinaphthalen-1-ylanthracene
CID 58645117
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936
11-anthracen-9-ylnaphtho[2,1-b][1]benzofuran
CID 170209534

Frequently Asked Questions

What is the IUPAC name of (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole?
The IUPAC name of (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole (CID 155888148) is (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole is CCC1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2[P@]1C(C)(C)C.
What is the InChIKey of (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole?
The InChIKey is QPWCJINMYWPGIX-HOINCLMKSA-N. The full InChI is InChI=1S/C27H27OP/c1-5-24-28-23-16-10-15-22(26(23)29(24)27(2,3)4)25-20-13-8-6-11-18(20)17-19-12-7-9-14-21(19)25/h6-17,24H,5H2,1-4H3/t24?,29-/m1/s1.
What are the key properties of (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole?
(3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole has a molecular weight of 398.49 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-anthracen-9-yl-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 155888148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).