bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum

C81H82Ir2N7O5PtS2- — CID 158025668

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum (PubChem CID 158025668) has the molecular formula C81H82Ir2N7O5PtS2- and a molecular weight of 1877.24 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum.

Molecular Properties

• Compound Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum
• PubChem CID: 158025668
• Molecular Formula: C81H82Ir2N7O5PtS2-
• Molecular Weight: 1877.24 g/mol
• Exact Mass: 1877.47
• IUPAC Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1cc2c3c(c1)ccc[n+]3CO2
• InChI: InChI=1S/C35H42N4.2C13H8NS.C10H8NO.2C5H8O2.2Ir.Pt/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;2*1-4(6)3-5(2)7;;;/h16-19H,9-15H2,1-8H3;2*1-8H;1-6H,7H2;2*3,6H,1-2H3;;;/q;2*-1;+1;;;;;/b28-16-,29-17-,30-16-,31-17-,32-18-,33-19-,34-18-,35-19-
• InChIKey: XTAZAUSSTXEURC-CQKKJVSSSA-N
• XLogP: 20.50
• TPSA: 162.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.24
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum?

The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum (CID 158025668) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum.

What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum?

The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1cc2c3c(c1)ccc[n+]3CO2.

What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum?

The InChIKey is XTAZAUSSTXEURC-CQKKJVSSSA-N. The full InChI is InChI=1S/C35H42N4.2C13H8NS.C10H8NO.2C5H8O2.2Ir.Pt/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;2*1-4(6)3-5(2)7;;;/h16-19H,9-15H2,1-8H3;2*1-8H;1-6H,7H2;2*3,6H,1-2H3;;;/q;2*-1;+1;;;;;/b28-16-,29-17-,30-16-,31-17-,32-18-,33-19-,34-18-,35-19-;;;;;;;;.

What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum?

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum has a molecular weight of 1877.24 g/mol, XLogP of 20.50, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum is sourced from PubChem (CID 158025668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).