(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)

C40H36IrN2O4-2 — CID 59027684

IUPAC(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESC=C/C=C\C(=C)c1ccc(OCC(=O)/C=C(\O)COC)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H20O4.2C11H8N.Ir/c1-4-5-6-14(2)15-7-9-18(10-8-15)22-13-17(20)11-16(19)12-21-3;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,19H,1-2,12-13H2,3H3;2*1-6,8-9H;/q;2*-1;/b6-5-,16-11-;;;
InChIKeyCJDIFDLOGKACBO-MDSBKBAASA-N
MW800.95 g/mol
LogP8.57
Rot. Bonds11

About (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)

(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine) (PubChem CID 59027684) has the molecular formula C40H36IrN2O4-2 and a molecular weight of 800.95 g/mol. Its IUPAC name is (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
PubChem CID59027684
Molecular FormulaC40H36IrN2O4-2
Molecular Weight800.95 g/mol
Exact Mass801.23
IUPAC Name(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESC=C/C=C\C(=C)c1ccc(OCC(=O)/C=C(\O)COC)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H20O4.2C11H8N.Ir/c1-4-5-6-14(2)15-7-9-18(10-8-15)22-13-17(20)11-16(19)12-21-3;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,19H,1-2,12-13H2,3H3;2*1-6,8-9H;/q;2*-1;/b6-5-,16-11-;;;
InChIKeyCJDIFDLOGKACBO-MDSBKBAASA-N
XLogP8.57
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The IUPAC name of (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine) (CID 59027684) is (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine).
What is the SMILES notation for (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The canonical SMILES for (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine) is C=C/C=C\C(=C)c1ccc(OCC(=O)/C=C(\O)COC)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The InChIKey is CJDIFDLOGKACBO-MDSBKBAASA-N. The full InChI is InChI=1S/C18H20O4.2C11H8N.Ir/c1-4-5-6-14(2)15-7-9-18(10-8-15)22-13-17(20)11-16(19)12-21-3;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,19H,1-2,12-13H2,3H3;2*1-6,8-9H;/q;2*-1;/b6-5-,16-11-;;;.
What are the key properties of (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine) has a molecular weight of 800.95 g/mol, XLogP of 8.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59027684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).