(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine

C37H30IrNO4- — CID 164802793

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine (PubChem CID 164802793) has the molecular formula C37H30IrNO4- and a molecular weight of 744.87 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
• PubChem CID: 164802793
• Molecular Formula: C37H30IrNO4-
• Molecular Weight: 744.87 g/mol
• Exact Mass: 745.18
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
• SMILES: CC(=O)/C=C(/C)O.CC(C)c1c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c2c2c1oc1ccccc12.[Ir]
• InChI: InChI=1S/C32H22NO2.C5H8O2.Ir/c1-19(2)27-28(21-16-17-33-24(18-21)20-10-4-3-5-11-20)32-30(23-13-7-9-15-26(23)35-32)29-22-12-6-8-14-25(22)34-31(27)29;1-4(6)3-5(2)7;/h3-10,12-19H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: XIJYKMXHHQHXQL-LWFKIUJUSA-N
• XLogP: 10.17
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine (CID 164802793) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine is CC(=O)/C=C(/C)O.CC(C)c1c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c2c2c1oc1ccccc12.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The InChIKey is XIJYKMXHHQHXQL-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H22NO2.C5H8O2.Ir/c1-19(2)27-28(21-16-17-33-24(18-21)20-10-4-3-5-11-20)32-30(23-13-7-9-15-26(23)35-32)29-22-12-6-8-14-25(22)34-31(27)29;1-4(6)3-5(2)7;/h3-10,12-19H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine has a molecular weight of 744.87 g/mol, XLogP of 10.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine is sourced from PubChem (CID 164802793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).