alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate

C29H49AlO8P2 — CID 173022939

IUPACalumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[AlH3]
InChIInChI=1S/C29H46O8P2.Al.3H/c1-26(2,3)20-14-18(24(36-38(30,31)32)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)37-39(33,34)35;;;;/h14-17H,13H2,1-12H3,(H2,30,31,32)(H2,33,34,35);;;;
InChIKeyOJRWJCQVMRWKKG-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.23
Rot. Bonds6

About alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate

alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate (PubChem CID 173022939) has the molecular formula C29H49AlO8P2 and a molecular weight of 614.63 g/mol. Its IUPAC name is alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Namealumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
PubChem CID173022939
Molecular FormulaC29H49AlO8P2
Molecular Weight614.63 g/mol
Exact Mass614.27
IUPAC Namealumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[AlH3]
InChIInChI=1S/C29H46O8P2.Al.3H/c1-26(2,3)20-14-18(24(36-38(30,31)32)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)37-39(33,34)35;;;;/h14-17H,13H2,1-12H3,(H2,30,31,32)(H2,33,34,35);;;;
InChIKeyOJRWJCQVMRWKKG-UHFFFAOYSA-N
XLogP6.23
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
CID 23466418
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
1,5-ditert-butyl-3-[[3,5-ditert-butyl-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxy-oxidoazaniumyl]oxybenzene
CID 163858849
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
CID 173132945
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850

Frequently Asked Questions

What is the IUPAC name of alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate?
The IUPAC name of alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate (CID 173022939) is alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate is CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[AlH3].
What is the InChIKey of alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate?
The InChIKey is OJRWJCQVMRWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8P2.Al.3H/c1-26(2,3)20-14-18(24(36-38(30,31)32)22(16-20)28(7,8)9)13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)37-39(33,34)35;;;;/h14-17H,13H2,1-12H3,(H2,30,31,32)(H2,33,34,35);;;;.
What are the key properties of alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate?
alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate has a molecular weight of 614.63 g/mol, XLogP of 6.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 173022939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).