[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate

C49H56O14P4 — CID 87081616

IUPAC[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate
SMILESCc1cc(-c2ccc(OP(=O)(O)OP(=O)(O)Oc3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)c2cc(C)cc(-c3ccc(OP(=O)(O)OP(=O)(O)Oc4ccccc4)cc3)c2C(C)(C)C)c1
InChIInChI=1S/C49H56O14P4/c1-33-29-41(35-21-25-39(26-22-35)60-66(54,55)62-64(50,51)58-37-17-13-11-14-18-37)45(47(3,4)5)43(31-33)49(9,10)44-32-34(2)30-42(46(44)48(6,7)8)36-23-27-40(28-24-36)61-67(56,57)63-65(52,53)59-38-19-15-12-16-20-38/h11-32H,1-10H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyIWMBNFHJMGOIJP-UHFFFAOYSA-N
MW992.87 g/mol
LogP13.91
Rot. Bonds16

About [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate

[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate (PubChem CID 87081616) has the molecular formula C49H56O14P4 and a molecular weight of 992.87 g/mol. Its IUPAC name is [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate
PubChem CID87081616
Molecular FormulaC49H56O14P4
Molecular Weight992.87 g/mol
Exact Mass992.26
IUPAC Name[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate
SMILESCc1cc(-c2ccc(OP(=O)(O)OP(=O)(O)Oc3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)c2cc(C)cc(-c3ccc(OP(=O)(O)OP(=O)(O)Oc4ccccc4)cc3)c2C(C)(C)C)c1
InChIInChI=1S/C49H56O14P4/c1-33-29-41(35-21-25-39(26-22-35)60-66(54,55)62-64(50,51)58-37-17-13-11-14-18-37)45(47(3,4)5)43(31-33)49(9,10)44-32-34(2)30-42(46(44)48(6,7)8)36-23-27-40(28-24-36)61-67(56,57)63-65(52,53)59-38-19-15-12-16-20-38/h11-32H,1-10H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyIWMBNFHJMGOIJP-UHFFFAOYSA-N
XLogP13.91
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.87
LogP ≤ 513.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate?
The IUPAC name of [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate (CID 87081616) is [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate.
What is the SMILES notation for [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate?
The canonical SMILES for [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate is Cc1cc(-c2ccc(OP(=O)(O)OP(=O)(O)Oc3ccccc3)cc2)c(C(C)(C)C)c(C(C)(C)c2cc(C)cc(-c3ccc(OP(=O)(O)OP(=O)(O)Oc4ccccc4)cc3)c2C(C)(C)C)c1.
What is the InChIKey of [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate?
The InChIKey is IWMBNFHJMGOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56O14P4/c1-33-29-41(35-21-25-39(26-22-35)60-66(54,55)62-64(50,51)58-37-17-13-11-14-18-37)45(47(3,4)5)43(31-33)49(9,10)44-32-34(2)30-42(46(44)48(6,7)8)36-23-27-40(28-24-36)61-67(56,57)63-65(52,53)59-38-19-15-12-16-20-38/h11-32H,1-10H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57).
What are the key properties of [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate?
[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate has a molecular weight of 992.87 g/mol, XLogP of 13.91, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate is sourced from PubChem (CID 87081616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).