benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)

C138H116Ir4N10O8S2-8 — CID 162299128

About benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)

benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline) (PubChem CID 162299128) has the molecular formula C138H116Ir4N10O8S2-8 and a molecular weight of 2875.51 g/mol. Its IUPAC name is benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline).

Molecular Properties

• Compound Name: benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)
• PubChem CID: 162299128
• Molecular Formula: C138H116Ir4N10O8S2-8
• Molecular Weight: 2875.51 g/mol
• Exact Mass: 2876.70
• IUPAC Name: benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)
• SMILES: CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cccc2c1c1nccnc1c1ccccc21.[c-]1cccc2c1c1nccnc1c1ccccc21.[c-]1ccccc1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2cnccc2c1
• InChI: InChI=1S/2C16H9N2.3C15H10N.2C13H8NS.C9H7N.C6H5.4C5H10O2.4Ir/c2*1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;4*1-4(6)3-5(2)7;;;;/h2*1-7,9-10H;1-7,9-11H;2*1-6,8-11H;2*1-8H;1-7H;1-5H;4*3-4,6-7H,1-2H3;;;;/q7*-1;;-1
• InChIKey: ABWZVLJFOYCJBR-UHFFFAOYSA-N
• XLogP: 33.13
• TPSA: 290.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2875.51
LogP ≤ 5	33.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)?

The IUPAC name of benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline) (CID 162299128) is benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline).

What is the SMILES notation for benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)?

The canonical SMILES for benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline) is CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cccc2c1c1nccnc1c1ccccc21.[c-]1cccc2c1c1nccnc1c1ccccc21.[c-]1ccccc1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2cnccc2c1.

What is the InChIKey of benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)?

The InChIKey is ABWZVLJFOYCJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H9N2.3C15H10N.2C13H8NS.C9H7N.C6H5.4C5H10O2.4Ir/c2*1-3-7-13-11(5-1)12-6-2-4-8-14(12)16-15(13)17-9-10-18-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;4*1-4(6)3-5(2)7;;;;/h2*1-7,9-10H;1-7,9-11H;2*1-6,8-11H;2*1-8H;1-7H;1-5H;4*3-4,6-7H,1-2H3;;;;/q7*-1;;-1;;;;;;;;.

What are the key properties of benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)?

benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline) has a molecular weight of 2875.51 g/mol, XLogP of 33.13, 9 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline) is sourced from PubChem (CID 162299128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).