2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide

C151H121F3Ir4N10O6S-5 — CID 162276643

About 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide

2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide (PubChem CID 162276643) has the molecular formula C151H121F3Ir4N10O6S-5 and a molecular weight of 3029.62 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
• PubChem CID: 162276643
• Molecular Formula: C151H121F3Ir4N10O6S-5
• Molecular Weight: 3029.62 g/mol
• Exact Mass: 3030.77
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
• SMILES: C=Cc1ccnc(C2=CC=CC[CH-]2)c1C=C.CC(=O)C=C(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2sccc12
• InChI: InChI=1S/C24H14F3N2.C24H17N2.4C15H10N.C15H14N.C13H8NS.2C5H10O2.C5H8O2.4Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;2*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;1-3-12-10-11-16-15(14(12)4-2)13-8-6-5-7-9-13;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;3*1-4(6)3-5(2)7;;;;/h1-13,15H;2-14,16H,1H3;2*1-7,9-11H;2*1-6,8-11H;3-6,8-11H,1-2,7H2;1-4,6-9H;2*3-4,6-7H,1-2H3;3,6H,1-2H3;;;;/q8*-1;;;;;;;+3
• InChIKey: ABRIVUFTAQSTMN-UHFFFAOYSA-N
• XLogP: 37.79
• TPSA: 231.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3029.62
LogP ≤ 5	37.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide (CID 162276643) is 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide is C=Cc1ccnc(C2=CC=CC[CH-]2)c1C=C.CC(=O)C=C(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2sccc12.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide?

The InChIKey is ABRIVUFTAQSTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N2.C24H17N2.4C15H10N.C15H14N.C13H8NS.2C5H10O2.C5H8O2.4Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;2*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;1-3-12-10-11-16-15(14(12)4-2)13-8-6-5-7-9-13;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;3*1-4(6)3-5(2)7;;;;/h1-13,15H;2-14,16H,1H3;2*1-7,9-11H;2*1-6,8-11H;3-6,8-11H,1-2,7H2;1-4,6-9H;2*3-4,6-7H,1-2H3;3,6H,1-2H3;;;;/q8*-1;;;;;;;+3.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide?

2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide has a molecular weight of 3029.62 g/mol, XLogP of 37.79, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-3,4-bis(ethenyl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;bis(pent-2-ene-2,4-diol);bis(1-phenylisoquinoline);bis(2-phenylquinoline);4-phenylthieno[3,2-c]pyridine;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide is sourced from PubChem (CID 162276643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).