4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium

C31H20IrNO2- — CID 164802657

About 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium

4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium (PubChem CID 164802657) has the molecular formula C31H20IrNO2- and a molecular weight of 630.72 g/mol. Its IUPAC name is 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
• PubChem CID: 164802657
• Molecular Formula: C31H20IrNO2-
• Molecular Weight: 630.72 g/mol
• Exact Mass: 631.11
• IUPAC Name: 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
• SMILES: Cc1cccc2oc3cc4oc5cccc(C)c5c4c(-c4ccnc(-c5[c-]cccc5)c4)c3c12.[Ir]
• InChI: InChI=1S/C31H20NO2.Ir/c1-18-8-6-12-23-27(18)30-25(33-23)17-26-31(28-19(2)9-7-13-24(28)34-26)29(30)21-14-15-32-22(16-21)20-10-4-3-5-11-20;/h3-10,12-17H,1-2H3;/q-1
• InChIKey: KGMMUHDZIRRAMP-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The IUPAC name of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium (CID 164802657) is 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium.

What is the SMILES notation for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The canonical SMILES for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium is Cc1cccc2oc3cc4oc5cccc(C)c5c4c(-c4ccnc(-c5[c-]cccc5)c4)c3c12.[Ir].

What is the InChIKey of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

The InChIKey is KGMMUHDZIRRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20NO2.Ir/c1-18-8-6-12-23-27(18)30-25(33-23)17-26-31(28-19(2)9-7-13-24(28)34-26)29(30)21-14-15-32-22(16-21)20-10-4-3-5-11-20;/h3-10,12-17H,1-2H3;/q-1;.

What are the key properties of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium?

4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium has a molecular weight of 630.72 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium is sourced from PubChem (CID 164802657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).