2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C21H23IrNO3 — CID 58983140

IUPAC2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)Oc2ccccc2N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C16H14NO.C5H8O2.Ir/c1-16(2)15(12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18-16;1-4(6)3-5(2)7;/h3-8,10-11H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJKLKAYFATDIVJN-LWFKIUJUSA-O
MW529.64 g/mol
LogP4.79
Rot. Bonds2

About 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983140) has the molecular formula C21H23IrNO3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983140
Molecular FormulaC21H23IrNO3
Molecular Weight529.64 g/mol
Exact Mass530.13
IUPAC Name2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)Oc2ccccc2N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C16H14NO.C5H8O2.Ir/c1-16(2)15(12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18-16;1-4(6)3-5(2)7;/h3-8,10-11H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJKLKAYFATDIVJN-LWFKIUJUSA-O
XLogP4.79
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.79
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;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one
CID 58983024
5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983287
5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983236
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
CID 58983095
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
3,3-dimethyl-2-phenylindole;iridium
CID 21014664
5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one
CID 160644032
iridium;3,3,4,4-tetramethyl-2-phenylquinoline
CID 58982990
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 58881158
(2S)-2-methyl-3-phenyl-1,4-benzoxazin-2-ol
CID 642745
chromium(3+);N,N-dimethyl-1-(6-phenyl-2-pyridinyl)pentan-1-amine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;methanidylbenzene
CID 59793282
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983140) is 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)Oc2ccccc2N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is JKLKAYFATDIVJN-LWFKIUJUSA-O. The full InChI is InChI=1S/C16H14NO.C5H8O2.Ir/c1-16(2)15(12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18-16;1-4(6)3-5(2)7;/h3-8,10-11H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 529.64 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).