furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate

C50H58N6O12 — CID 161437158

IUPACfuran-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate
SMILESC=Cc1ccccc1.CCC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(C)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C38H48N6O9.C8H8.C4H2O3/c1-3-25(36(48)51-42)31(34(40)46)26(23-15-9-5-10-16-23)20-29(38(50)53-44)32(35(41)47)27(24-17-11-6-12-18-24)19-28(37(49)52-43)30(33(39)45)21(2)22-13-7-4-8-14-22;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h4-18,21,25-32H,3,19-20,42-44H2,1-2H3,(H2,39,45)(H2,40,46)(H2,41,47);2-7H,1H2;1-2H
InChIKeyVYUIZELAGVNEJU-UHFFFAOYSA-N
MW935.04 g/mol
LogP3.91
Rot. Bonds21

About furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate

furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate (PubChem CID 161437158) has the molecular formula C50H58N6O12 and a molecular weight of 935.04 g/mol. Its IUPAC name is furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate.

Molecular Properties

Compound Namefuran-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate
PubChem CID161437158
Molecular FormulaC50H58N6O12
Molecular Weight935.04 g/mol
Exact Mass934.41
IUPAC Namefuran-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate
SMILESC=Cc1ccccc1.CCC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(C)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C38H48N6O9.C8H8.C4H2O3/c1-3-25(36(48)51-42)31(34(40)46)26(23-15-9-5-10-16-23)20-29(38(50)53-44)32(35(41)47)27(24-17-11-6-12-18-24)19-28(37(49)52-43)30(33(39)45)21(2)22-13-7-4-8-14-22;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h4-18,21,25-32H,3,19-20,42-44H2,1-2H3,(H2,39,45)(H2,40,46)(H2,41,47);2-7H,1H2;1-2H
InChIKeyVYUIZELAGVNEJU-UHFFFAOYSA-N
XLogP3.91
TPSA329.60 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.04
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate?
The IUPAC name of furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate (CID 161437158) is furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate.
What is the SMILES notation for furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate?
The canonical SMILES for furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate is C=Cc1ccccc1.CCC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(CC(C(=O)ON)C(C(N)=O)C(C)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate?
The InChIKey is VYUIZELAGVNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O9.C8H8.C4H2O3/c1-3-25(36(48)51-42)31(34(40)46)26(23-15-9-5-10-16-23)20-29(38(50)53-44)32(35(41)47)27(24-17-11-6-12-18-24)19-28(37(49)52-43)30(33(39)45)21(2)22-13-7-4-8-14-22;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h4-18,21,25-32H,3,19-20,42-44H2,1-2H3,(H2,39,45)(H2,40,46)(H2,41,47);2-7H,1H2;1-2H.
What are the key properties of furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate?
furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate has a molecular weight of 935.04 g/mol, XLogP of 3.91, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;styrene;triamino 4,8,12-tricarbamoyl-5,9,13-triphenyltetradecane-2,6,10-tricarboxylate is sourced from PubChem (CID 161437158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).