[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane

C64H69O5P — CID 159272430

IUPAC[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.COc1ccc(C(c2ccc(OC(C)=O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1.Cc1cc(C)c(C)c(C)c1
InChIInChI=1S/C44H39O5P.C10H16.C10H14/c1-29-26-30(2)43(31(3)27-29)49-39-24-18-36(19-25-39)44(34-14-20-37(47-5)21-15-34,35-16-22-38(23-17-35)48-32(4)45)50(46)28-33-10-6-7-11-40(33)41-12-8-9-13-42(41)50;1-2-9-7-4-5-8(6-7)10(9)3-1;1-7-5-8(2)10(4)9(3)6-7/h6-27H,28H2,1-5H3;7-10H,1-6H2;5-6H,1-4H3
InChIKeyKXWONWZZFWDRCD-UHFFFAOYSA-N
MW949.22 g/mol
LogP16.25
Rot. Bonds8

About [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane

[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane (PubChem CID 159272430) has the molecular formula C64H69O5P and a molecular weight of 949.22 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane
PubChem CID159272430
Molecular FormulaC64H69O5P
Molecular Weight949.22 g/mol
Exact Mass948.49
IUPAC Name[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.COc1ccc(C(c2ccc(OC(C)=O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1.Cc1cc(C)c(C)c(C)c1
InChIInChI=1S/C44H39O5P.C10H16.C10H14/c1-29-26-30(2)43(31(3)27-29)49-39-24-18-36(19-25-39)44(34-14-20-37(47-5)21-15-34,35-16-22-38(23-17-35)48-32(4)45)50(46)28-33-10-6-7-11-40(33)41-12-8-9-13-42(41)50;1-2-9-7-4-5-8(6-7)10(9)3-1;1-7-5-8(2)10(4)9(3)6-7/h6-27H,28H2,1-5H3;7-10H,1-6H2;5-6H,1-4H3
InChIKeyKXWONWZZFWDRCD-UHFFFAOYSA-N
XLogP16.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.22
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane?
The IUPAC name of [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane (CID 159272430) is [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.COc1ccc(C(c2ccc(OC(C)=O)cc2)(c2ccc(Oc3c(C)cc(C)cc3C)cc2)P2(=O)Cc3ccccc3-c3ccccc32)cc1.Cc1cc(C)c(C)c(C)c1.
What is the InChIKey of [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane?
The InChIKey is KXWONWZZFWDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39O5P.C10H16.C10H14/c1-29-26-30(2)43(31(3)27-29)49-39-24-18-36(19-25-39)44(34-14-20-37(47-5)21-15-34,35-16-22-38(23-17-35)48-32(4)45)50(46)28-33-10-6-7-11-40(33)41-12-8-9-13-42(41)50;1-2-9-7-4-5-8(6-7)10(9)3-1;1-7-5-8(2)10(4)9(3)6-7/h6-27H,28H2,1-5H3;7-10H,1-6H2;5-6H,1-4H3.
What are the key properties of [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane?
[4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane has a molecular weight of 949.22 g/mol, XLogP of 16.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)-(5-oxo-6H-phosphanthridin-5-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] acetate;1,2,3,5-tetramethylbenzene;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 159272430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).