5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C23H27IrNO2 — CID 58983287

IUPAC5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C(c2[c-]cccc2)=NCCc2ccccc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C18H18N.C5H8O2.Ir/c1-18(2)16-11-7-6-8-14(16)12-13-19-17(18)15-9-4-3-5-10-15;1-4(6)3-5(2)7;/h3-9,11H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJZEAVKGFXXKJIW-LWFKIUJUSA-O
MW541.69 g/mol
LogP4.82
Rot. Bonds2

About 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983287) has the molecular formula C23H27IrNO2 and a molecular weight of 541.69 g/mol. Its IUPAC name is 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983287
Molecular FormulaC23H27IrNO2
Molecular Weight541.69 g/mol
Exact Mass542.17
IUPAC Name5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C(c2[c-]cccc2)=NCCc2ccccc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C18H18N.C5H8O2.Ir/c1-18(2)16-11-7-6-8-14(16)12-13-19-17(18)15-9-4-3-5-10-15;1-4(6)3-5(2)7;/h3-9,11H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJZEAVKGFXXKJIW-LWFKIUJUSA-O
XLogP4.82
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983287) is 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)C(c2[c-]cccc2)=NCCc2ccccc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is JZEAVKGFXXKJIW-LWFKIUJUSA-O. The full InChI is InChI=1S/C18H18N.C5H8O2.Ir/c1-18(2)16-11-7-6-8-14(16)12-13-19-17(18)15-9-4-3-5-10-15;1-4(6)3-5(2)7;/h3-9,11H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 541.69 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).