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

C22H29IrNO2 — CID 58983306

IUPAC6-(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
SMILESCC1(C)CCCN=C1c1[c-]cc2c(c1)CCC=C2.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C17H20N.C5H8O2.Ir/c1-17(2)10-5-11-18-16(17)15-9-8-13-6-3-4-7-14(13)12-15;1-4(6)3-5(2)7;/h3,6,8,12H,4-5,7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyKZVOEEXHSPZDPR-LWFKIUJUSA-O
MW531.70 g/mol
LogP5.07
Rot. Bonds2

About 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

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 (PubChem CID 58983306) has the molecular formula C22H29IrNO2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID58983306
Molecular FormulaC22H29IrNO2
Molecular Weight531.70 g/mol
Exact Mass532.18
IUPAC Name6-(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
SMILESCC1(C)CCCN=C1c1[c-]cc2c(c1)CCC=C2.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C17H20N.C5H8O2.Ir/c1-17(2)10-5-11-18-16(17)15-9-8-13-6-3-4-7-14(13)12-15;1-4(6)3-5(2)7;/h3,6,8,12H,4-5,7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyKZVOEEXHSPZDPR-LWFKIUJUSA-O
XLogP5.07
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.07
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCCN=C1c1[c-]cc2c(c1)CCC=C2.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 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?
The InChIKey is KZVOEEXHSPZDPR-LWFKIUJUSA-O. The full InChI is InChI=1S/C17H20N.C5H8O2.Ir/c1-17(2)10-5-11-18-16(17)15-9-8-13-6-3-4-7-14(13)12-15;1-4(6)3-5(2)7;/h3,6,8,12H,4-5,7,10-11H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 531.70 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58983306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).