(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate

C59H48NO9P — CID 58704028

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(/C(=C/c3ccc(OCc4ccccc4)cc3)OP(=O)(OCc3ccccc3)OCc3ccccc3)ccc12
InChIInChI=1S/C59H48NO9P/c1-41-33-49(58(61)65-38-45-19-9-4-10-20-45)34-42(2)57(41)68-59(62)56-51-25-15-16-26-53(51)60-54-36-48(29-32-52(54)56)55(35-43-27-30-50(31-28-43)64-37-44-17-7-3-8-18-44)69-70(63,66-39-46-21-11-5-12-22-46)67-40-47-23-13-6-14-24-47/h3-36H,37-40H2,1-2H3/b55-35-
InChIKeyJIJKDWOEYTXZFP-VQKAKURTSA-N
MW946.00 g/mol
LogP14.22
Rot. Bonds18

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate (PubChem CID 58704028) has the molecular formula C59H48NO9P and a molecular weight of 946.00 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
PubChem CID58704028
Molecular FormulaC59H48NO9P
Molecular Weight946.00 g/mol
Exact Mass945.31
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(/C(=C/c3ccc(OCc4ccccc4)cc3)OP(=O)(OCc3ccccc3)OCc3ccccc3)ccc12
InChIInChI=1S/C59H48NO9P/c1-41-33-49(58(61)65-38-45-19-9-4-10-20-45)34-42(2)57(41)68-59(62)56-51-25-15-16-26-53(51)60-54-36-48(29-32-52(54)56)55(35-43-27-30-50(31-28-43)64-37-44-17-7-3-8-18-44)69-70(63,66-39-46-21-11-5-12-22-46)67-40-47-23-13-6-14-24-47/h3-36H,37-40H2,1-2H3/b55-35-
InChIKeyJIJKDWOEYTXZFP-VQKAKURTSA-N
XLogP14.22
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.00
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
dichloromethane;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;methane;methylsulfanylmethane;methyl trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 162172631
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
CID 22114777
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 21043490
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 90757798
(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate
CID 89316556
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate (CID 58704028) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(/C(=C/c3ccc(OCc4ccccc4)cc3)OP(=O)(OCc3ccccc3)OCc3ccccc3)ccc12.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate?
The InChIKey is JIJKDWOEYTXZFP-VQKAKURTSA-N. The full InChI is InChI=1S/C59H48NO9P/c1-41-33-49(58(61)65-38-45-19-9-4-10-20-45)34-42(2)57(41)68-59(62)56-51-25-15-16-26-53(51)60-54-36-48(29-32-52(54)56)55(35-43-27-30-50(31-28-43)64-37-44-17-7-3-8-18-44)69-70(63,66-39-46-21-11-5-12-22-46)67-40-47-23-13-6-14-24-47/h3-36H,37-40H2,1-2H3/b55-35-.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate has a molecular weight of 946.00 g/mol, XLogP of 14.22, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate is sourced from PubChem (CID 58704028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).