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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline

C103H86Ir5N7O10S2-5 — CID 157067083

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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline (PubChem CID 157067083) has the molecular formula C103H86Ir5N7O10S2-5 and a molecular weight of 2607.08 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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline.

Molecular Properties

• Compound Name: 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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
• PubChem CID: 157067083
• Molecular Formula: C103H86Ir5N7O10S2-5
• Molecular Weight: 2607.08 g/mol
• Exact Mass: 2609.41
• IUPAC Name: 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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
• SMILES: 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-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
• InChI: InChI=1S/2C19H12N.C18H13N2O2S.C14H9N2.C13H8NS.4C5H8O2.5Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;4*1-4(6)3-5(2)7;;;;;/h1-10,12-13H;1-9,11-13H;3-8,10H,1-2H3;1-5,7-10H;1-5,7-9H;4*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: VZZUCHKZNPSHKX-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 259.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2607.08
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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'}

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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline (CID 157067083) 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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccsc1-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline?

The InChIKey is VZZUCHKZNPSHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C18H13N2O2S.C14H9N2.C13H8NS.4C5H8O2.5Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;4*1-4(6)3-5(2)7;;;;;/h1-10,12-13H;1-9,11-13H;3-8,10H,1-2H3;1-5,7-10H;1-5,7-9H;4*3,6H,1-2H3;;;;;/q5*-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline has a molecular weight of 2607.08 g/mol, XLogP of 24.64, 10 rotatable bonds, 4 hydrogen bond donors, and 19 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;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline is sourced from PubChem (CID 157067083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).