tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane

C45H93I — CID 22955678

IUPACtris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane
SMILESCC(C)C(C(C)C)C(C(C(C)C)C(C)C)I(C(C(C(C)C)C(C)C)C(C(C)C)C(C)C)C(C(C(C)C)C(C)C)C(C(C)C)C(C)C
InChIInChI=1S/C45H93I/c1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h25-45H,1-24H3
InChIKeyNZJPYRDWRSHGGN-UHFFFAOYSA-N
MW761.14 g/mol
LogP15.17
Rot. Bonds21

About tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane

tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane (PubChem CID 22955678) has the molecular formula C45H93I and a molecular weight of 761.14 g/mol. Its IUPAC name is tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane.

Molecular Properties

Compound Nametris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane
PubChem CID22955678
Molecular FormulaC45H93I
Molecular Weight761.14 g/mol
Exact Mass760.63
IUPAC Nametris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane
SMILESCC(C)C(C(C)C)C(C(C(C)C)C(C)C)I(C(C(C(C)C)C(C)C)C(C(C)C)C(C)C)C(C(C(C)C)C(C)C)C(C(C)C)C(C)C
InChIInChI=1S/C45H93I/c1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h25-45H,1-24H3
InChIKeyNZJPYRDWRSHGGN-UHFFFAOYSA-N
XLogP15.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane?
The IUPAC name of tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane (CID 22955678) is tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane.
What is the SMILES notation for tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane?
The canonical SMILES for tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane is CC(C)C(C(C)C)C(C(C(C)C)C(C)C)I(C(C(C(C)C)C(C)C)C(C(C)C)C(C)C)C(C(C(C)C)C(C)C)C(C(C)C)C(C)C.
What is the InChIKey of tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane?
The InChIKey is NZJPYRDWRSHGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93I/c1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h25-45H,1-24H3.
What are the key properties of tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane?
tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane has a molecular weight of 761.14 g/mol, XLogP of 15.17, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]-λ3-iodane is sourced from PubChem (CID 22955678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).