[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline

C21H21IrNO3 — CID 58881031

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
SMILESCOc1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C16H12NO.C5H8O2.Ir/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCHRCZSLTYJZUEZ-LWFKIUJUSA-O
MW527.62 g/mol
LogP4.72
Rot. Bonds3

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline (PubChem CID 58881031) has the molecular formula C21H21IrNO3 and a molecular weight of 527.62 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
PubChem CID58881031
Molecular FormulaC21H21IrNO3
Molecular Weight527.62 g/mol
Exact Mass528.12
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
SMILESCOc1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C16H12NO.C5H8O2.Ir/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCHRCZSLTYJZUEZ-LWFKIUJUSA-O
XLogP4.72
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline (CID 58881031) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline is COc1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline?
The InChIKey is CHRCZSLTYJZUEZ-LWFKIUJUSA-O. The full InChI is InChI=1S/C16H12NO.C5H8O2.Ir/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline has a molecular weight of 527.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 58881031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).