(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

C58H46IrN4O2-4 — CID 154588954

IUPAC(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)c1.[Ir]
InChIInChI=1S/C58H46N4O2.Ir/c1-40(63)34-49(64)33-28-41-14-4-5-15-50(41)44-35-45(53-18-8-6-16-51(53)42-24-29-47(30-25-42)61-38-59(2)55-20-10-12-22-57(55)61)37-46(36-44)54-19-9-7-17-52(54)43-26-31-48(32-27-43)62-39-60(3)56-21-11-13-23-58(56)62;/h4-27,29,31,34-39,63H,28,33H2,1-3H3;/q-4;/b40-34-;
InChIKeyYFPNOIQCPXLGLO-MBMZUTQCSA-N
MW1023.25 g/mol
LogP14.00
Rot. Bonds11

About (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588954) has the molecular formula C58H46IrN4O2-4 and a molecular weight of 1023.25 g/mol. Its IUPAC name is (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

Molecular Properties

Compound Name(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
PubChem CID154588954
Molecular FormulaC58H46IrN4O2-4
Molecular Weight1023.25 g/mol
Exact Mass1023.33
IUPAC Name(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)c1.[Ir]
InChIInChI=1S/C58H46N4O2.Ir/c1-40(63)34-49(64)33-28-41-14-4-5-15-50(41)44-35-45(53-18-8-6-16-51(53)42-24-29-47(30-25-42)61-38-59(2)55-20-10-12-22-57(55)61)37-46(36-44)54-19-9-7-17-52(54)43-26-31-48(32-27-43)62-39-60(3)56-21-11-13-23-58(56)62;/h4-27,29,31,34-39,63H,28,33H2,1-3H3;/q-4;/b40-34-;
InChIKeyYFPNOIQCPXLGLO-MBMZUTQCSA-N
XLogP14.00
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.25
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
CID 154588911
(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
CID 159092311
(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588879
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
1-phenyl-3-(2-phenylphenyl)propan-1-one
CID 159880463
3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid
CID 121306782
3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 70566223
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
CID 153495418
CID 153495418
methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
CID 59054684

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The IUPAC name of (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588954) is (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.
What is the SMILES notation for (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The canonical SMILES for (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)cc(-c2ccccc2-c2c[c-]c(N3[CH-]N(C)c4ccccc43)cc2)c1.[Ir].
What is the InChIKey of (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The InChIKey is YFPNOIQCPXLGLO-MBMZUTQCSA-N. The full InChI is InChI=1S/C58H46N4O2.Ir/c1-40(63)34-49(64)33-28-41-14-4-5-15-50(41)44-35-45(53-18-8-6-16-51(53)42-24-29-47(30-25-42)61-38-59(2)55-20-10-12-22-57(55)61)37-46(36-44)54-19-9-7-17-52(54)43-26-31-48(32-27-43)62-39-60(3)56-21-11-13-23-58(56)62;/h4-27,29,31,34-39,63H,28,33H2,1-3H3;/q-4;/b40-34-;.
What are the key properties of (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1023.25 g/mol, XLogP of 14.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).