17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene

C39H32N2OP2 — CID 159072081

IUPAC17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene
SMILESCOC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)c3cccc4cc5cccc(c5nc34)P(c3ccccc3)C2=C1
InChIInChI=1S/C39H32N2OP2/c1-26-19-21-32-36(23-26)43(30-13-5-3-6-14-30)34-17-9-11-27-24-28-12-10-18-35(39(28)41-38(27)34)44(31-15-7-4-8-16-31)37-25-29(42-2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3
InChIKeyPBYCHLINCQCUPX-UHFFFAOYSA-N
MW606.65 g/mol
LogP7.50
Rot. Bonds3

About 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene

17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene (PubChem CID 159072081) has the molecular formula C39H32N2OP2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene.

Molecular Properties

Compound Name17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene
PubChem CID159072081
Molecular FormulaC39H32N2OP2
Molecular Weight606.65 g/mol
Exact Mass606.20
IUPAC Name17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene
SMILESCOC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)c3cccc4cc5cccc(c5nc34)P(c3ccccc3)C2=C1
InChIInChI=1S/C39H32N2OP2/c1-26-19-21-32-36(23-26)43(30-13-5-3-6-14-30)34-17-9-11-27-24-28-12-10-18-35(39(28)41-38(27)34)44(31-15-7-4-8-16-31)37-25-29(42-2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3
InChIKeyPBYCHLINCQCUPX-UHFFFAOYSA-N
XLogP7.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene?
The IUPAC name of 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene (CID 159072081) is 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene.
What is the SMILES notation for 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene?
The canonical SMILES for 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene is COC1=CCC2Nc3ccc(C)cc3P(c3ccccc3)c3cccc4cc5cccc(c5nc34)P(c3ccccc3)C2=C1.
What is the InChIKey of 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene?
The InChIKey is PBYCHLINCQCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2OP2/c1-26-19-21-32-36(23-26)43(30-13-5-3-6-14-30)34-17-9-11-27-24-28-12-10-18-35(39(28)41-38(27)34)44(31-15-7-4-8-16-31)37-25-29(42-2)20-22-33(37)40-32/h3-21,23-25,33,40H,22H2,1-2H3.
What are the key properties of 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene?
17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene has a molecular weight of 606.65 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene is sourced from PubChem (CID 159072081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).