11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

C31H30O4P2 — CID 23561224

IUPAC11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cccc2c1OP(CP1Oc3c(C)cccc3Cc3cccc(C)c3O1)Oc1c(C)cccc1C2
InChIInChI=1S/C31H30O4P2/c1-20-9-5-13-24-17-25-14-6-10-21(2)29(25)33-36(32-28(20)24)19-37-34-30-22(3)11-7-15-26(30)18-27-16-8-12-23(4)31(27)35-37/h5-16H,17-19H2,1-4H3
InChIKeyDTQGXKJYDJICOP-UHFFFAOYSA-N
MW528.53 g/mol
LogP8.93
Rot. Bonds2

About 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine

11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 23561224) has the molecular formula C31H30O4P2 and a molecular weight of 528.53 g/mol. Its IUPAC name is 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID23561224
Molecular FormulaC31H30O4P2
Molecular Weight528.53 g/mol
Exact Mass528.16
IUPAC Name11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCc1cccc2c1OP(CP1Oc3c(C)cccc3Cc3cccc(C)c3O1)Oc1c(C)cccc1C2
InChIInChI=1S/C31H30O4P2/c1-20-9-5-13-24-17-25-14-6-10-21(2)29(25)33-36(32-28(20)24)19-37-34-30-22(3)11-7-15-26(30)18-27-16-8-12-23(4)31(27)35-37/h5-16H,17-19H2,1-4H3
InChIKeyDTQGXKJYDJICOP-UHFFFAOYSA-N
XLogP8.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 23561224) is 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is Cc1cccc2c1OP(CP1Oc3c(C)cccc3Cc3cccc(C)c3O1)Oc1c(C)cccc1C2.
What is the InChIKey of 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is DTQGXKJYDJICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4P2/c1-20-9-5-13-24-17-25-14-6-10-21(2)29(25)33-36(32-28(20)24)19-37-34-30-22(3)11-7-15-26(30)18-27-16-8-12-23(4)31(27)35-37/h5-16H,17-19H2,1-4H3.
What are the key properties of 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine?
11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 528.53 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)methyl]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 23561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).