5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide

C30H21N2O3P — CID 118219917

IUPAC5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
SMILESCc1cc(-c2ccc3c(c2)Oc2cccc4c2P3(=O)c2ccc(-c3ccnc(C)c3)cc2O4)ccn1
InChIInChI=1S/C30H21N2O3P/c1-18-14-22(10-12-31-18)20-6-8-28-26(16-20)34-24-4-3-5-25-30(24)36(28,33)29-9-7-21(17-27(29)35-25)23-11-13-32-19(2)15-23/h3-17H,1-2H3
InChIKeyPVJMPDJGRQYXSG-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.28
Rot. Bonds2

About 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide

5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide (PubChem CID 118219917) has the molecular formula C30H21N2O3P and a molecular weight of 488.48 g/mol. Its IUPAC name is 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide.

Molecular Properties

Compound Name5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
PubChem CID118219917
Molecular FormulaC30H21N2O3P
Molecular Weight488.48 g/mol
Exact Mass488.13
IUPAC Name5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
SMILESCc1cc(-c2ccc3c(c2)Oc2cccc4c2P3(=O)c2ccc(-c3ccnc(C)c3)cc2O4)ccn1
InChIInChI=1S/C30H21N2O3P/c1-18-14-22(10-12-31-18)20-6-8-28-26(16-20)34-24-4-3-5-25-30(24)36(28,33)29-9-7-21(17-27(29)35-25)23-11-13-32-19(2)15-23/h3-17H,1-2H3
InChIKeyPVJMPDJGRQYXSG-UHFFFAOYSA-N
XLogP6.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The IUPAC name of 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide (CID 118219917) is 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide.
What is the SMILES notation for 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The canonical SMILES for 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide is Cc1cc(-c2ccc3c(c2)Oc2cccc4c2P3(=O)c2ccc(-c3ccnc(C)c3)cc2O4)ccn1.
What is the InChIKey of 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The InChIKey is PVJMPDJGRQYXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N2O3P/c1-18-14-22(10-12-31-18)20-6-8-28-26(16-20)34-24-4-3-5-25-30(24)36(28,33)29-9-7-21(17-27(29)35-25)23-11-13-32-19(2)15-23/h3-17H,1-2H3.
What are the key properties of 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide has a molecular weight of 488.48 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(2-methyl-4-pyridinyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide is sourced from PubChem (CID 118219917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).