1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene

C24H43IO6P2 — CID 162661123

IUPAC1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(I)cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C24H43IO6P2/c1-16(2)28-32(26,29-17(3)4)23(33(27,30-18(5)6)31-19(7)8)14-20-12-21(24(9,10)11)15-22(25)13-20/h12-13,15-19,23H,14H2,1-11H3
InChIKeyVOYSWMVWUMMPQZ-UHFFFAOYSA-N
MW616.45 g/mol
LogP8.54
Rot. Bonds12

About 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene

1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene (PubChem CID 162661123) has the molecular formula C24H43IO6P2 and a molecular weight of 616.45 g/mol. Its IUPAC name is 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene.

Molecular Properties

Compound Name1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene
PubChem CID162661123
Molecular FormulaC24H43IO6P2
Molecular Weight616.45 g/mol
Exact Mass616.16
IUPAC Name1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1cc(I)cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C24H43IO6P2/c1-16(2)28-32(26,29-17(3)4)23(33(27,30-18(5)6)31-19(7)8)14-20-12-21(24(9,10)11)15-22(25)13-20/h12-13,15-19,23H,14H2,1-11H3
InChIKeyVOYSWMVWUMMPQZ-UHFFFAOYSA-N
XLogP8.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.45
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 101946705
CID 101946705
CID 89365375
CID 89365375
CID 162660194
CID 162660194
CID 10150860
CID 10150860
CID 10984242
CID 10984242
CID 15359638
CID 15359638
CID 12239499
CID 12239499
CID 58462783
CID 58462783
CID 132519327
CID 132519327
CID 10787490
CID 10787490
CID 12260320
CID 12260320
CID 10916822
CID 10916822

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene?
The IUPAC name of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene (CID 162661123) is 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene.
What is the SMILES notation for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene?
The canonical SMILES for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene is CC(C)OP(=O)(OC(C)C)C(Cc1cc(I)cc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene?
The InChIKey is VOYSWMVWUMMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43IO6P2/c1-16(2)28-32(26,29-17(3)4)23(33(27,30-18(5)6)31-19(7)8)14-20-12-21(24(9,10)11)15-22(25)13-20/h12-13,15-19,23H,14H2,1-11H3.
What are the key properties of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene?
1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene has a molecular weight of 616.45 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-iodobenzene is sourced from PubChem (CID 162661123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).