6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide

C24H18O5P2 — CID 134448011

IUPAC6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide
SMILESCP1(=O)Oc2cccc3cc(-c4ccc5c(c4)P(C)(=O)Oc4ccccc4-5)cc(c23)O1
InChIInChI=1S/C24H18O5P2/c1-30(25)23-14-15(10-11-19(23)18-7-3-4-8-20(18)27-30)17-12-16-6-5-9-21-24(16)22(13-17)29-31(2,26)28-21/h3-14H,1-2H3
InChIKeyGQBHBADWPNAIAR-UHFFFAOYSA-N
MW448.35 g/mol
LogP6.69
Rot. Bonds1

About 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide

6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide (PubChem CID 134448011) has the molecular formula C24H18O5P2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide
PubChem CID134448011
Molecular FormulaC24H18O5P2
Molecular Weight448.35 g/mol
Exact Mass448.06
IUPAC Name6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide
SMILESCP1(=O)Oc2cccc3cc(-c4ccc5c(c4)P(C)(=O)Oc4ccccc4-5)cc(c23)O1
InChIInChI=1S/C24H18O5P2/c1-30(25)23-14-15(10-11-19(23)18-7-3-4-8-20(18)27-30)17-12-16-6-5-9-21-24(16)22(13-17)29-31(2,26)28-21/h3-14H,1-2H3
InChIKeyGQBHBADWPNAIAR-UHFFFAOYSA-N
XLogP6.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide (CID 134448011) is 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide is CP1(=O)Oc2cccc3cc(-c4ccc5c(c4)P(C)(=O)Oc4ccccc4-5)cc(c23)O1.
What is the InChIKey of 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide?
The InChIKey is GQBHBADWPNAIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5P2/c1-30(25)23-14-15(10-11-19(23)18-7-3-4-8-20(18)27-30)17-12-16-6-5-9-21-24(16)22(13-17)29-31(2,26)28-21/h3-14H,1-2H3.
What are the key properties of 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide?
6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide has a molecular weight of 448.35 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(3-methyl-3-oxo-2,4-dioxa-3λ5-phosphatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzo[c][1,2]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 134448011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).