6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine

C34H35I2O3P — CID 147748932

IUPAC6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine
SMILESCCCCc1cc(I)cc(Cc2cc(I)cc(CCCC)c2OP2Oc3ccccc3-c3ccccc32)c1OC
InChIInChI=1S/C34H35I2O3P/c1-4-6-12-23-19-27(35)21-25(33(23)37-3)18-26-22-28(36)20-24(13-7-5-2)34(26)39-40-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38-40/h8-11,14-17,19-22H,4-7,12-13,18H2,1-3H3
InChIKeyHBUWJUZIXSZEFR-UHFFFAOYSA-N
MW776.43 g/mol
LogP10.26
Rot. Bonds11

About 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine

6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine (PubChem CID 147748932) has the molecular formula C34H35I2O3P and a molecular weight of 776.43 g/mol. Its IUPAC name is 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine.

Molecular Properties

Compound Name6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine
PubChem CID147748932
Molecular FormulaC34H35I2O3P
Molecular Weight776.43 g/mol
Exact Mass776.04
IUPAC Name6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine
SMILESCCCCc1cc(I)cc(Cc2cc(I)cc(CCCC)c2OP2Oc3ccccc3-c3ccccc32)c1OC
InChIInChI=1S/C34H35I2O3P/c1-4-6-12-23-19-27(35)21-25(33(23)37-3)18-26-22-28(36)20-24(13-7-5-2)34(26)39-40-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38-40/h8-11,14-17,19-22H,4-7,12-13,18H2,1-3H3
InChIKeyHBUWJUZIXSZEFR-UHFFFAOYSA-N
XLogP10.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.43
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine with MolForge

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Related Compounds

2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
CID 142213191
1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 163664325
6-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)oxy]benzo[c][2,1]benzoxaphosphinine
CID 139991504
(3-butyl-2-methoxy-5-methylphenyl)-bis(2-methoxyphenyl)phosphane
CID 167104013
2,4,8,10-tetrabutyl-6-[2,4-dibutyl-6-[3,5-dibutyl-2-[[(4S,5R)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy]phenyl]phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 174294489
1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
CID 86127214
CID 159940559
CID 159940559
1,9,10-trimethoxy-2-pentylanthracene
CID 175607146
1-methoxy-2-tetradecylbenzene
CID 69169530
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
5-butyl-3-(2,3-dimethoxyphenyl)-1,2-oxazole
CID 143675910
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805

Frequently Asked Questions

What is the IUPAC name of 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine?
The IUPAC name of 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine (CID 147748932) is 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine.
What is the SMILES notation for 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine?
The canonical SMILES for 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine is CCCCc1cc(I)cc(Cc2cc(I)cc(CCCC)c2OP2Oc3ccccc3-c3ccccc32)c1OC.
What is the InChIKey of 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine?
The InChIKey is HBUWJUZIXSZEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35I2O3P/c1-4-6-12-23-19-27(35)21-25(33(23)37-3)18-26-22-28(36)20-24(13-7-5-2)34(26)39-40-32-17-11-9-15-30(32)29-14-8-10-16-31(29)38-40/h8-11,14-17,19-22H,4-7,12-13,18H2,1-3H3.
What are the key properties of 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine?
6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine has a molecular weight of 776.43 g/mol, XLogP of 10.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-butyl-6-[(3-butyl-5-iodo-2-methoxyphenyl)methyl]-4-iodophenoxy]benzo[c][2,1]benzoxaphosphinine is sourced from PubChem (CID 147748932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).