3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline

C106H88Ir5N6O10S-6 — CID 158648867

IUPAC3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1[c-]ccc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C20H12.C19H12N.C18H13N2O2S.C15H10N.C14H9N2.4C5H8O2.5Ir/c1-2-8-17-14-18(13-12-15(17)6-1)20-11-5-9-16-7-3-4-10-19(16)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;4*1-4(6)3-5(2)7;;;;;/h1-10,12,14H;1-9,11-13H;3-8,10H,1-2H3;1-7,9-11H;1-5,7-10H;4*3,6H,1-2H3;;;;;/q-2;4*-1;;;;;;;;;
InChIKeyDIHCLQYVNORDMY-UHFFFAOYSA-N
MW2599.05 g/mol
LogP24.99
Rot. Bonds10

About 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline

3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline (PubChem CID 158648867) has the molecular formula C106H88Ir5N6O10S-6 and a molecular weight of 2599.05 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline
PubChem CID158648867
Molecular FormulaC106H88Ir5N6O10S-6
Molecular Weight2599.05 g/mol
Exact Mass2601.45
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1[c-]ccc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C20H12.C19H12N.C18H13N2O2S.C15H10N.C14H9N2.4C5H8O2.5Ir/c1-2-8-17-14-18(13-12-15(17)6-1)20-11-5-9-16-7-3-4-10-19(16)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;4*1-4(6)3-5(2)7;;;;;/h1-10,12,14H;1-9,11-13H;3-8,10H,1-2H3;1-7,9-11H;1-5,7-10H;4*3,6H,1-2H3;;;;;/q-2;4*-1;;;;;;;;;
InChIKeyDIHCLQYVNORDMY-UHFFFAOYSA-N
XLogP24.99
TPSA247.10 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002599.05
LogP ≤ 524.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline (CID 158648867) is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1[c-]ccc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The InChIKey is DIHCLQYVNORDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C19H12N.C18H13N2O2S.C15H10N.C14H9N2.4C5H8O2.5Ir/c1-2-8-17-14-18(13-12-15(17)6-1)20-11-5-9-16-7-3-4-10-19(16)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;4*1-4(6)3-5(2)7;;;;;/h1-10,12,14H;1-9,11-13H;3-8,10H,1-2H3;1-7,9-11H;1-5,7-10H;4*3,6H,1-2H3;;;;;/q-2;4*-1;;;;;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline?
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline has a molecular weight of 2599.05 g/mol, XLogP of 24.99, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;1-phenylisoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline is sourced from PubChem (CID 158648867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).