16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane

C36H50N3O2P — CID 154006593

IUPAC16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane
SMILESc1ccc(N2C3CCC4OC5CCCCC5N5C6CCCC7C6P(C3C45)C3C2CCC2OC4CCCCC4N7C23)cc1
InChIInChI=1S/C36H50N3O2P/c1-2-9-21(10-3-1)37-26-17-19-30-32-35(26)42-34-24(38(32)22-11-4-6-15-28(22)40-30)13-8-14-25(34)39-23-12-5-7-16-29(23)41-31-20-18-27(37)36(42)33(31)39/h1-3,9-10,22-36H,4-8,11-20H2
InChIKeyOGXFYRFVWMAIMY-UHFFFAOYSA-N
MW587.79 g/mol
LogP6.13
Rot. Bonds1

About 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane

16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane (PubChem CID 154006593) has the molecular formula C36H50N3O2P and a molecular weight of 587.79 g/mol. Its IUPAC name is 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane.

Molecular Properties

Compound Name16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane
PubChem CID154006593
Molecular FormulaC36H50N3O2P
Molecular Weight587.79 g/mol
Exact Mass587.36
IUPAC Name16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane
SMILESc1ccc(N2C3CCC4OC5CCCCC5N5C6CCCC7C6P(C3C45)C3C2CCC2OC4CCCCC4N7C23)cc1
InChIInChI=1S/C36H50N3O2P/c1-2-9-21(10-3-1)37-26-17-19-30-32-35(26)42-34-24(38(32)22-11-4-6-15-28(22)40-30)13-8-14-25(34)39-23-12-5-7-16-29(23)41-31-20-18-27(37)36(42)33(31)39/h1-3,9-10,22-36H,4-8,11-20H2
InChIKeyOGXFYRFVWMAIMY-UHFFFAOYSA-N
XLogP6.13
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane?
The IUPAC name of 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane (CID 154006593) is 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane.
What is the SMILES notation for 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane?
The canonical SMILES for 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane is c1ccc(N2C3CCC4OC5CCCCC5N5C6CCCC7C6P(C3C45)C3C2CCC2OC4CCCCC4N7C23)cc1.
What is the InChIKey of 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane?
The InChIKey is OGXFYRFVWMAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N3O2P/c1-2-9-21(10-3-1)37-26-17-19-30-32-35(26)42-34-24(38(32)22-11-4-6-15-28(22)40-30)13-8-14-25(34)39-23-12-5-7-16-29(23)41-31-20-18-27(37)36(42)33(31)39/h1-3,9-10,22-36H,4-8,11-20H2.
What are the key properties of 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane?
16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane has a molecular weight of 587.79 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane is sourced from PubChem (CID 154006593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).