benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol

C32H35I2O6P2+ — CID 157394567

IUPACbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol
SMILESC.CC1CO1.CCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.II.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C16H17O3P.C12H8O2P.C3H6O.CH4.I2/c1-2-12(17)11-20(18)16-10-6-4-8-14(16)13-7-3-5-9-15(13)19-20;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2-4-3;;1-2/h3-10,12,17H,2,11H2,1H3;1-8H;3H,2H2,1H3;1H4;/q;+1;;;
InChIKeyAMANXZSEHAPPKG-UHFFFAOYSA-N
MW831.38 g/mol
LogP10.56
Rot. Bonds3

About benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol (PubChem CID 157394567) has the molecular formula C32H35I2O6P2+ and a molecular weight of 831.38 g/mol. Its IUPAC name is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol.

Molecular Properties

Compound Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol
PubChem CID157394567
Molecular FormulaC32H35I2O6P2+
Molecular Weight831.38 g/mol
Exact Mass831.00
IUPAC Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol
SMILESC.CC1CO1.CCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.II.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C16H17O3P.C12H8O2P.C3H6O.CH4.I2/c1-2-12(17)11-20(18)16-10-6-4-8-14(16)13-7-3-5-9-15(13)19-20;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2-4-3;;1-2/h3-10,12,17H,2,11H2,1H3;1-8H;3H,2H2,1H3;1H4;/q;+1;;;
InChIKeyAMANXZSEHAPPKG-UHFFFAOYSA-N
XLogP10.56
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.38
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol?
The IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol (CID 157394567) is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol.
What is the SMILES notation for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol?
The canonical SMILES for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol is C.CC1CO1.CCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.II.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol?
The InChIKey is AMANXZSEHAPPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O3P.C12H8O2P.C3H6O.CH4.I2/c1-2-12(17)11-20(18)16-10-6-4-8-14(16)13-7-3-5-9-15(13)19-20;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2-4-3;;1-2/h3-10,12,17H,2,11H2,1H3;1-8H;3H,2H2,1H3;1H4;/q;+1;;;.
What are the key properties of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol?
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol has a molecular weight of 831.38 g/mol, XLogP of 10.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol is sourced from PubChem (CID 157394567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).