[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine

C26H25IrNO3 — CID 58983213

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine
SMILESCOc1c[c-]c(C2=NCc3ccccc3-c3ccccc32)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C21H16NO.C5H8O2.Ir/c1-23-17-12-10-15(11-13-17)21-20-9-5-4-8-19(20)18-7-3-2-6-16(18)14-22-21;1-4(6)3-5(2)7;/h2-10,12-13H,14H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyFULKSVSFESDRGE-LWFKIUJUSA-O
MW591.71 g/mol
LogP5.52
Rot. Bonds3

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine (PubChem CID 58983213) has the molecular formula C26H25IrNO3 and a molecular weight of 591.71 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine
PubChem CID58983213
Molecular FormulaC26H25IrNO3
Molecular Weight591.71 g/mol
Exact Mass592.15
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine
SMILESCOc1c[c-]c(C2=NCc3ccccc3-c3ccccc32)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C21H16NO.C5H8O2.Ir/c1-23-17-12-10-15(11-13-17)21-20-9-5-4-8-19(20)18-7-3-2-6-16(18)14-22-21;1-4(6)3-5(2)7;/h2-10,12-13H,14H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyFULKSVSFESDRGE-LWFKIUJUSA-O
XLogP5.52
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.52
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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Related Compounds

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59798570
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
CID 58983095
5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983287
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
3,3-dimethyl-1-phenyl-4H-isoquinoline;3,3-dimethyl-1-phenylisoquinolin-4-one;1-(4-fluorobenzene-6-id-1-yl)-3,4-dihydroisoquinoline;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);4-phenyl-2H-1,3-benzoxazine;3,3,4,4-tetramethyl-1-phenylisoquinoline
CID 161289244
2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983140
6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983285
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine
CID 10067304
3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59621767
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
CID 59661422

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine (CID 58983213) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine is COc1c[c-]c(C2=NCc3ccccc3-c3ccccc32)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
The InChIKey is FULKSVSFESDRGE-LWFKIUJUSA-O. The full InChI is InChI=1S/C21H16NO.C5H8O2.Ir/c1-23-17-12-10-15(11-13-17)21-20-9-5-4-8-19(20)18-7-3-2-6-16(18)14-22-21;1-4(6)3-5(2)7;/h2-10,12-13H,14H2,1H3;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;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine has a molecular weight of 591.71 g/mol, XLogP of 5.52, 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;5-(4-methoxybenzene-6-id-1-yl)-7H-benzo[d][2]benzazepine is sourced from PubChem (CID 58983213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).