tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide

C131H136Ir4N20O9-6 — CID 158703861

About tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide (PubChem CID 158703861) has the molecular formula C131H136Ir4N20O9-6 and a molecular weight of 2903.53 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide.

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide
• PubChem CID: 158703861
• Molecular Formula: C131H136Ir4N20O9-6
• Molecular Weight: 2903.53 g/mol
• Exact Mass: 2904.93
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide
• 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.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2nccc3ccccc23)n1.CC12CCC(c3c1n[n-]c3-c1nc(N(C[N-]Cc3ccccn3)c3ccccc3)cc3ccccc13)C2(C)C.CC12CCC(c3c1n[n-]c3-c1nc(OC[N-]Cc3ccccn3)cc3ccccc13)C2(C)C.[Ir].[Ir].[Ir].[Ir].c1ccc(N(C[N-]Cc2ccccn2)c2cccc(-c3nccc4ccccc34)n2)cc1
• InChI: InChI=1S/C33H32N6.C27H27N5O.C27H22N5.C24H23N4.4C5H8O2.4Ir/c1-32(2)26-16-17-33(32,3)31-28(26)30(37-38-31)29-25-15-8-7-11-22(25)19-27(36-29)39(24-13-5-4-6-14-24)21-34-20-23-12-9-10-18-35-23;1-26(2)20-11-12-27(26,3)25-22(20)24(31-32-25)23-19-10-5-4-8-17(19)14-21(30-23)33-16-28-15-18-9-6-7-13-29-18;1-2-11-23(12-3-1)32(20-28-19-22-10-6-7-17-29-22)26-15-8-14-25(31-26)27-24-13-5-4-9-21(24)16-18-30-27;1-24(2,17-25-16-19-9-5-6-14-26-19)22-12-7-11-21(28-22)23-20-10-4-3-8-18(20)13-15-27-23;4*1-4(6)3-5(2)7;;;;/h4-15,18-19,26H,16-17,20-21H2,1-3H3;4-10,13-14,20H,11-12,15-16H2,1-3H3;1-18H,19-20H2;3-15H,16-17H2,1-2H3;4*3,6H,1-2H3;;;;/q2*-2;2*-1
• InChIKey: OEUZOQDHBJWUHG-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 404.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2903.53
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide (CID 158703861) is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide.

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide 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.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2nccc3ccccc23)n1.CC12CCC(c3c1n[n-]c3-c1nc(N(C[N-]Cc3ccccn3)c3ccccc3)cc3ccccc13)C2(C)C.CC12CCC(c3c1n[n-]c3-c1nc(OC[N-]Cc3ccccn3)cc3ccccc13)C2(C)C.[Ir].[Ir].[Ir].[Ir].c1ccc(N(C[N-]Cc2ccccn2)c2cccc(-c3nccc4ccccc34)n2)cc1.

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide?

The InChIKey is OEUZOQDHBJWUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6.C27H27N5O.C27H22N5.C24H23N4.4C5H8O2.4Ir/c1-32(2)26-16-17-33(32,3)31-28(26)30(37-38-31)29-25-15-8-7-11-22(25)19-27(36-29)39(24-13-5-4-6-14-24)21-34-20-23-12-9-10-18-35-23;1-26(2)20-11-12-27(26,3)25-22(20)24(31-32-25)23-19-10-5-4-8-17(19)14-21(30-23)33-16-28-15-18-9-6-7-13-29-18;1-2-11-23(12-3-1)32(20-28-19-22-10-6-7-17-29-22)26-15-8-14-25(31-26)27-24-13-5-4-9-21(24)16-18-30-27;1-24(2,17-25-16-19-9-5-6-14-26-19)22-12-7-11-21(28-22)23-20-10-4-3-8-18(20)13-15-27-23;4*1-4(6)3-5(2)7;;;;/h4-15,18-19,26H,16-17,20-21H2,1-3H3;4-10,13-14,20H,11-12,15-16H2,1-3H3;1-18H,19-20H2;3-15H,16-17H2,1-2H3;4*3,6H,1-2H3;;;;/q2*-2;2*-1;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide?

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide has a molecular weight of 2903.53 g/mol, XLogP of 29.27, 30 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(N-(6-isoquinolin-1-yl-2-pyridinyl)anilino)methyl-(pyridin-2-ylmethyl)azanide;[2-(6-isoquinolin-1-yl-2-pyridinyl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;pyridin-2-ylmethyl-[(N-[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]anilino)methyl]azanide;pyridin-2-ylmethyl-[[1-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)isoquinolin-3-yl]oxymethyl]azanide is sourced from PubChem (CID 158703861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).