[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate

C63H63O12P3 — CID 58488775

IUPAC[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate
SMILESC=C(C)C(OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3ccc(-c4ccc(OP(=O)(Oc5c(C)cccc5C)Oc5c(C)cccc5C)cc4)cc3)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C)=C(C)C
InChIInChI=1S/C63H63O12P3/c1-41(2)59(42(3)4)71-77(65,73-61-45(7)19-14-20-46(61)8)69-57-37-29-53(30-38-57)51-25-33-55(34-26-51)67-76(64,72-60-43(5)17-13-18-44(60)6)68-56-35-27-52(28-36-56)54-31-39-58(40-32-54)70-78(66,74-62-47(9)21-15-22-48(62)10)75-63-49(11)23-16-24-50(63)12/h13-40H,1H2,2-12H3
InChIKeyNEBBXRFBAYIIBI-UHFFFAOYSA-N
MW1105.11 g/mol
LogP19.23
Rot. Bonds21

About [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate

[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate (PubChem CID 58488775) has the molecular formula C63H63O12P3 and a molecular weight of 1105.11 g/mol. Its IUPAC name is [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate.

Molecular Properties

Compound Name[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate
PubChem CID58488775
Molecular FormulaC63H63O12P3
Molecular Weight1105.11 g/mol
Exact Mass1104.35
IUPAC Name[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate
SMILESC=C(C)C(OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3ccc(-c4ccc(OP(=O)(Oc5c(C)cccc5C)Oc5c(C)cccc5C)cc4)cc3)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C)=C(C)C
InChIInChI=1S/C63H63O12P3/c1-41(2)59(42(3)4)71-77(65,73-61-45(7)19-14-20-46(61)8)69-57-37-29-53(30-38-57)51-25-33-55(34-26-51)67-76(64,72-60-43(5)17-13-18-44(60)6)68-56-35-27-52(28-36-56)54-31-39-58(40-32-54)70-78(66,74-62-47(9)21-15-22-48(62)10)75-63-49(11)23-16-24-50(63)12/h13-40H,1H2,2-12H3
InChIKeyNEBBXRFBAYIIBI-UHFFFAOYSA-N
XLogP19.23
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.11
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate with MolForge

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Related Compounds

[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
CID 91386921
bis(2,6-dimethylphenyl) ethenyl phosphate
CID 11688544
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
(4-aminophenyl) (2,6-dimethylphenyl) (4-methylphenyl) phosphate;bis(3-aminophenyl) (2,6-dimethylphenyl) phosphate;bis(3-aminophenyl) phenyl phosphate;bis(4-aminophenyl) phenyl phosphate
CID 157395904
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
bis(2,6-dimethylphenyl) propan-2-yl phosphate
CID 160920059
hydroxy phenyl (4-phenylphenyl) phosphate
CID 139950736
tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
CID 174432388

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate?
The IUPAC name of [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate (CID 58488775) is [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate.
What is the SMILES notation for [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate?
The canonical SMILES for [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate is C=C(C)C(OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3ccc(-c4ccc(OP(=O)(Oc5c(C)cccc5C)Oc5c(C)cccc5C)cc4)cc3)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C)=C(C)C.
What is the InChIKey of [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate?
The InChIKey is NEBBXRFBAYIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63O12P3/c1-41(2)59(42(3)4)71-77(65,73-61-45(7)19-14-20-46(61)8)69-57-37-29-53(30-38-57)51-25-33-55(34-26-51)67-76(64,72-60-43(5)17-13-18-44(60)6)68-56-35-27-52(28-36-56)54-31-39-58(40-32-54)70-78(66,74-62-47(9)21-15-22-48(62)10)75-63-49(11)23-16-24-50(63)12/h13-40H,1H2,2-12H3.
What are the key properties of [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate?
[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate has a molecular weight of 1105.11 g/mol, XLogP of 19.23, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate is sourced from PubChem (CID 58488775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).