ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane

C23H36IP — CID 142091392

IUPACethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane
SMILESC=C/C=C(\C=C)P(C(/C=C\C)=C/C)c1ccccc1.CC.CC.CI
InChIInChI=1S/C18H21P.2C2H6.CH3I/c1-5-12-16(7-3)19(17(8-4)13-6-2)18-14-10-9-11-15-18;3*1-2/h5-15H,1,3H2,2,4H3;2*1-2H3;1H3/b13-6-,16-12+,17-8+;;;
InChIKeyNGKODUOSBKYHTI-OHSHLTPYSA-N
MW470.42 g/mol
LogP8.63
Rot. Bonds6

About ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane

ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane (PubChem CID 142091392) has the molecular formula C23H36IP and a molecular weight of 470.42 g/mol. Its IUPAC name is ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane.

Molecular Properties

Compound Nameethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane
PubChem CID142091392
Molecular FormulaC23H36IP
Molecular Weight470.42 g/mol
Exact Mass470.16
IUPAC Nameethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane
SMILESC=C/C=C(\C=C)P(C(/C=C\C)=C/C)c1ccccc1.CC.CC.CI
InChIInChI=1S/C18H21P.2C2H6.CH3I/c1-5-12-16(7-3)19(17(8-4)13-6-2)18-14-10-9-11-15-18;3*1-2/h5-15H,1,3H2,2,4H3;2*1-2H3;1H3/b13-6-,16-12+,17-8+;;;
InChIKeyNGKODUOSBKYHTI-OHSHLTPYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 58.63
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane?
The IUPAC name of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane (CID 142091392) is ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane.
What is the SMILES notation for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane?
The canonical SMILES for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane is C=C/C=C(\C=C)P(C(/C=C\C)=C/C)c1ccccc1.CC.CC.CI.
What is the InChIKey of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane?
The InChIKey is NGKODUOSBKYHTI-OHSHLTPYSA-N. The full InChI is InChI=1S/C18H21P.2C2H6.CH3I/c1-5-12-16(7-3)19(17(8-4)13-6-2)18-14-10-9-11-15-18;3*1-2/h5-15H,1,3H2,2,4H3;2*1-2H3;1H3/b13-6-,16-12+,17-8+;;;.
What are the key properties of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane?
ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane has a molecular weight of 470.42 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane is sourced from PubChem (CID 142091392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).