2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide

C110H158BIN4O24 — CID 157482785

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C71H117IN4O18.C24H20B.C15H20O6/c1-4-6-7-8-9-10-11-12-15-25-34-65(61-93-64-39-37-63(38-40-64)72-62-32-23-22-24-33-62)94-71(82)75-43-30-20-21-31-44-76(69(80)73-41-28-18-13-16-26-35-67(78)83-3)70(81)74-42-29-19-14-17-27-36-68(79)92-60-58-90-56-54-88-52-50-86-48-46-84-45-47-85-49-51-87-53-55-89-57-59-91-66(77)5-2;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5,22-24,32-33,37-40,65H,2,4,6-21,25-31,34-36,41-61H2,1,3H3,(H2-,73,74,75,80,81,82);1-20H;5-7H,1-3,8-11H2,4H3/q;-1;/p+1
InChIKeyBWIUPTGTHJQQEU-UHFFFAOYSA-O
MW2058.19 g/mol
LogP13.76
Rot. Bonds79

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide (PubChem CID 157482785) has the molecular formula C110H158BIN4O24 and a molecular weight of 2058.19 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide
PubChem CID157482785
Molecular FormulaC110H158BIN4O24
Molecular Weight2058.19 g/mol
Exact Mass2057.04
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C71H117IN4O18.C24H20B.C15H20O6/c1-4-6-7-8-9-10-11-12-15-25-34-65(61-93-64-39-37-63(38-40-64)72-62-32-23-22-24-33-62)94-71(82)75-43-30-20-21-31-44-76(69(80)73-41-28-18-13-16-26-35-67(78)83-3)70(81)74-42-29-19-14-17-27-36-68(79)92-60-58-90-56-54-88-52-50-86-48-46-84-45-47-85-49-51-87-53-55-89-57-59-91-66(77)5-2;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5,22-24,32-33,37-40,65H,2,4,6-21,25-31,34-36,41-61H2,1,3H3,(H2-,73,74,75,80,81,82);1-20H;5-7H,1-3,8-11H2,4H3/q;-1;/p+1
InChIKeyBWIUPTGTHJQQEU-UHFFFAOYSA-O
XLogP13.76
TPSA331.41 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds79
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.19
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide (CID 157482785) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCNC(=O)N(CCCCCCNC(=O)OC(CCCCCCCCCCCC)COc1ccc([I+]c2ccccc2)cc1)C(=O)NCCCCCCCC(=O)OC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide?
The InChIKey is BWIUPTGTHJQQEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H117IN4O18.C24H20B.C15H20O6/c1-4-6-7-8-9-10-11-12-15-25-34-65(61-93-64-39-37-63(38-40-64)72-62-32-23-22-24-33-62)94-71(82)75-43-30-20-21-31-44-76(69(80)73-41-28-18-13-16-26-35-67(78)83-3)70(81)74-42-29-19-14-17-27-36-68(79)92-60-58-90-56-54-88-52-50-86-48-46-84-45-47-85-49-51-87-53-55-89-57-59-91-66(77)5-2;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5,22-24,32-33,37-40,65H,2,4,6-21,25-31,34-36,41-61H2,1,3H3,(H2-,73,74,75,80,81,82);1-20H;5-7H,1-3,8-11H2,4H3/q;-1;/p+1.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide has a molecular weight of 2058.19 g/mol, XLogP of 13.76, 79 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;[4-[2-[6-[(8-methoxy-8-oxooctyl)carbamoyl-[[8-oxo-8-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]carbamoyl]amino]hexylcarbamoyloxy]tetradecoxy]phenyl]-phenyliodanium;tetraphenylboranuide is sourced from PubChem (CID 157482785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).