beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium

C73H58BeIrN4O4S2 — CID 157069779

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12
InChIInChI=1S/2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;2*-1;;+2;
InChIKeyIUAYGFUWDWGFFP-UHFFFAOYSA-N
MW1320.65 g/mol
LogP16.51
Rot. Bonds5

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium (PubChem CID 157069779) has the molecular formula C73H58BeIrN4O4S2 and a molecular weight of 1320.65 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium
PubChem CID157069779
Molecular FormulaC73H58BeIrN4O4S2
Molecular Weight1320.65 g/mol
Exact Mass1320.37
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12
InChIInChI=1S/2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;2*-1;;+2;
InChIKeyIUAYGFUWDWGFFP-UHFFFAOYSA-N
XLogP16.51
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.65
LogP ≤ 516.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-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

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621789
Beryllium bis(2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621888
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)phenolate
CID 57735072
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
Beryllium bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 140787391
Beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 140815315
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
CID 140815328
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate
CID 143516717
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3-methyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
CID 145634112
Triberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-triphenylsilylphenolate);2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;ZINC
CID 157062332
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);ZINC
CID 157101126
2-[4-(2,4-Ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum
CID 157102646

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium (CID 157069779) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Be+2].[Ir].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.
What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium?
The InChIKey is IUAYGFUWDWGFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NOS.2C17H14N.C5H8O2.Be.Ir/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4(6)3-5(2)7;;/h2*1-10,19H;2*3-10H,1-2H3;3,6H,1-2H3;;/q;;2*-1;;+2;.
What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1320.65 g/mol, XLogP of 16.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 157069779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).