(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)

C63H66B2IrN2O2-2 — CID 139253830

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Ir]
InChIInChI=1S/2C29H29BN.C5H8O2.Ir/c2*1-19-15-21(3)28(22(4)16-19)30(29-23(5)17-20(2)18-24(29)6)26-12-10-25(11-13-26)27-9-7-8-14-31-27;1-4(6)3-5(2)7;/h2*7-10,12-18H,1-6H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyKZJKZPNKMAVLPT-DVACKJPTSA-N
MW1097.07 g/mol
LogP10.87
Rot. Bonds9

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane) (PubChem CID 139253830) has the molecular formula C63H66B2IrN2O2-2 and a molecular weight of 1097.07 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)
PubChem CID139253830
Molecular FormulaC63H66B2IrN2O2-2
Molecular Weight1097.07 g/mol
Exact Mass1097.50
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Ir]
InChIInChI=1S/2C29H29BN.C5H8O2.Ir/c2*1-19-15-21(3)28(22(4)16-19)30(29-23(5)17-20(2)18-24(29)6)26-12-10-25(11-13-26)27-9-7-8-14-31-27;1-4(6)3-5(2)7;/h2*7-10,12-18H,1-6H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyKZJKZPNKMAVLPT-DVACKJPTSA-N
XLogP10.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.07
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,4E)-1,5-bis(3-phenyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955721
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 60133636
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
CID 60133640
(Z)-1-[2-[3,5-bis[2-(4,6-diphenylpyridin-3-yl)phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 137457137
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 137457138
(E)-1-[2-[3-[7-(2,4-diphenyl-4H-azepin-6-yl)cyclohepta-1,3,6-trien-1-yl]-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 156372165
(Z)-1-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-3-pyridinyl]phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 156372186
2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(2,2-difluorocyclohexyl)pyridine;ethane;(Z)-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-ylideneoxidanium;iridium
CID 159210346
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 160908813

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane) (CID 139253830) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane) is CC(=O)/C=C(/C)O.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)?
The InChIKey is KZJKZPNKMAVLPT-DVACKJPTSA-N. The full InChI is InChI=1S/2C29H29BN.C5H8O2.Ir/c2*1-19-15-21(3)28(22(4)16-19)30(29-23(5)17-20(2)18-24(29)6)26-12-10-25(11-13-26)27-9-7-8-14-31-27;1-4(6)3-5(2)7;/h2*7-10,12-18H,1-6H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane) has a molecular weight of 1097.07 g/mol, XLogP of 10.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis((4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane) is sourced from PubChem (CID 139253830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).