2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline

C25H42I2NOP — CID 23419662

IUPAC2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline
SMILESCCO/C(I)=C(/C(C)C)P(I)Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H42I2NOP/c1-13-29-22(26)21(16(2)3)30(27)28-20-18(24(7,8)9)14-17(23(4,5)6)15-19(20)25(10,11)12/h14-16,28H,13H2,1-12H3/b22-21-
InChIKeyYJTOETZHPHUZCO-DQRAZIAOSA-N
MW657.40 g/mol
LogP10.03
Rot. Bonds6

About 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline

2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline (PubChem CID 23419662) has the molecular formula C25H42I2NOP and a molecular weight of 657.40 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline.

Molecular Properties

Compound Name2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline
PubChem CID23419662
Molecular FormulaC25H42I2NOP
Molecular Weight657.40 g/mol
Exact Mass657.11
IUPAC Name2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline
SMILESCCO/C(I)=C(/C(C)C)P(I)Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H42I2NOP/c1-13-29-22(26)21(16(2)3)30(27)28-20-18(24(7,8)9)14-17(23(4,5)6)15-19(20)25(10,11)12/h14-16,28H,13H2,1-12H3/b22-21-
InChIKeyYJTOETZHPHUZCO-DQRAZIAOSA-N
XLogP10.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.40
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline?
The IUPAC name of 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline (CID 23419662) is 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline.
What is the SMILES notation for 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline?
The canonical SMILES for 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline is CCO/C(I)=C(/C(C)C)P(I)Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline?
The InChIKey is YJTOETZHPHUZCO-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H42I2NOP/c1-13-29-22(26)21(16(2)3)30(27)28-20-18(24(7,8)9)14-17(23(4,5)6)15-19(20)25(10,11)12/h14-16,28H,13H2,1-12H3/b22-21-.
What are the key properties of 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline?
2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline has a molecular weight of 657.40 g/mol, XLogP of 10.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-N-[[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-iodophosphanyl]aniline is sourced from PubChem (CID 23419662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).