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

C50H44O2P2 — CID 78141974

IUPAC4-anthracen-9-yl-2-(4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl)-3-tert-butyl-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)P1c2c(cccc2-c2c3ccccc3cc3ccccc23)OC1C1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2P1C(C)(C)C
InChIInChI=1S/C50H44O2P2/c1-49(2,3)53-45-39(43-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)43)25-15-27-41(45)51-47(53)48-52-42-28-16-26-40(46(42)54(48)50(4,5)6)44-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)44/h7-30,47-48H,1-6H3
InChIKeyHDNWNMANFZGXKV-UHFFFAOYSA-N
MW738.85 g/mol
LogP13.58
Rot. Bonds3

About 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

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 (PubChem CID 78141974) has the molecular formula C50H44O2P2 and a molecular weight of 738.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-anthracen-9-yl-2-(4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl)-3-tert-butyl-2H-1,3-benzoxaphosphole
PubChem CID78141974
Molecular FormulaC50H44O2P2
Molecular Weight738.85 g/mol
Exact Mass738.28
IUPAC Name4-anthracen-9-yl-2-(4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl)-3-tert-butyl-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)P1c2c(cccc2-c2c3ccccc3cc3ccccc23)OC1C1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2P1C(C)(C)C
InChIInChI=1S/C50H44O2P2/c1-49(2,3)53-45-39(43-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)43)25-15-27-41(45)51-47(53)48-52-42-28-16-26-40(46(42)54(48)50(4,5)6)44-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)44/h7-30,47-48H,1-6H3
InChIKeyHDNWNMANFZGXKV-UHFFFAOYSA-N
XLogP13.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(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
4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphole
CID 52921314
(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
(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
(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
(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole
CID 172907514
4-anthracen-9-yldibenzofuran
CID 167187282
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)P1c2c(cccc2-c2c3ccccc3cc3ccccc23)OC1C1Oc2cccc(-c3c4ccccc4cc4ccccc34)c2P1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HDNWNMANFZGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44O2P2/c1-49(2,3)53-45-39(43-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)43)25-15-27-41(45)51-47(53)48-52-42-28-16-26-40(46(42)54(48)50(4,5)6)44-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)44/h7-30,47-48H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 738.85 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78141974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).