(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

C36H32IrNO2- — CID 171734635

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC(=O)/C=C(/C)O.CC1(C)c2cccc3c2-c2c1cc1c(ccc4c(-c5[c-]cccc5)nccc41)c2C3(C)C.[Ir]
InChIInChI=1S/C31H24N.C5H8O2.Ir/c1-30(2)23-11-8-12-24-26(23)27-25(30)17-22-19-15-16-32-29(18-9-6-5-7-10-18)21(19)14-13-20(22)28(27)31(24,3)4;1-4(6)3-5(2)7;/h5-9,11-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJMKPGRRVBLWIGS-LWFKIUJUSA-N
MW702.87 g/mol
LogP8.84
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (PubChem CID 171734635) has the molecular formula C36H32IrNO2- and a molecular weight of 702.87 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
PubChem CID171734635
Molecular FormulaC36H32IrNO2-
Molecular Weight702.87 g/mol
Exact Mass703.21
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC(=O)/C=C(/C)O.CC1(C)c2cccc3c2-c2c1cc1c(ccc4c(-c5[c-]cccc5)nccc41)c2C3(C)C.[Ir]
InChIInChI=1S/C31H24N.C5H8O2.Ir/c1-30(2)23-11-8-12-24-26(23)27-25(30)17-22-19-15-16-32-29(18-9-6-5-7-10-18)21(19)14-13-20(22)28(27)31(24,3)4;1-4(6)3-5(2)7;/h5-9,11-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJMKPGRRVBLWIGS-LWFKIUJUSA-N
XLogP8.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 58.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene 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 (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (CID 171734635) is (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is CC(=O)/C=C(/C)O.CC1(C)c2cccc3c2-c2c1cc1c(ccc4c(-c5[c-]cccc5)nccc41)c2C3(C)C.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The InChIKey is JMKPGRRVBLWIGS-LWFKIUJUSA-N. The full InChI is InChI=1S/C31H24N.C5H8O2.Ir/c1-30(2)23-11-8-12-24-26(23)27-25(30)17-22-19-15-16-32-29(18-9-6-5-7-10-18)21(19)14-13-20(22)28(27)31(24,3)4;1-4(6)3-5(2)7;/h5-9,11-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene has a molecular weight of 702.87 g/mol, XLogP of 8.84, 2 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-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is sourced from PubChem (CID 171734635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).