6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C19H27IrNO2 — CID 58983185

IUPAC6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H18N.C5H8O2.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;1-4(6)3-5(2)7;/h3-5,8H,6-7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyBZJPHPOZSYSMLA-LWFKIUJUSA-O
MW493.65 g/mol
LogP4.50
Rot. Bonds2

About 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983185) has the molecular formula C19H27IrNO2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983185
Molecular FormulaC19H27IrNO2
Molecular Weight493.65 g/mol
Exact Mass494.17
IUPAC Name6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CCCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C14H18N.C5H8O2.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;1-4(6)3-5(2)7;/h3-5,8H,6-7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyBZJPHPOZSYSMLA-LWFKIUJUSA-O
XLogP4.50
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5,5-dimethyl-6-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58982985
6-(2,4-difluorobenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983056
5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983170
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-6-phenyl-3,4-dihydropyridine
CID 58983209
5,5-dimethyl-6-phenyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983230
5,5-dimethyl-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983254
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
6-(7,8-dihydro-3H-naphthalen-3-id-2-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983306

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983185) is 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)CCCCN=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is BZJPHPOZSYSMLA-LWFKIUJUSA-O. The full InChI is InChI=1S/C14H18N.C5H8O2.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;1-4(6)3-5(2)7;/h3-5,8H,6-7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 493.65 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).