4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium

C28H28IrNO3- — CID 170679024

About 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium

4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 170679024) has the molecular formula C28H28IrNO3- and a molecular weight of 618.75 g/mol. Its IUPAC name is 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 170679024
• Molecular Formula: C28H28IrNO3-
• Molecular Weight: 618.75 g/mol
• Exact Mass: 619.17
• IUPAC Name: 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC1CCC(C)c2cc3c(cc21)oc1c(-c2[c-]cccc2)nccc13.[Ir]
• InChI: InChI=1S/C23H20NO.C5H8O2.Ir/c1-14-8-9-15(2)19-13-21-20(12-18(14)19)17-10-11-24-22(23(17)25-21)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-6,10-15H,8-9H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VPJOVLRKGLNANE-LWFKIUJUSA-N
• XLogP: 7.48
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 170679024) is 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC1CCC(C)c2cc3c(cc21)oc1c(-c2[c-]cccc2)nccc13.[Ir].

What is the InChIKey of 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is VPJOVLRKGLNANE-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H20NO.C5H8O2.Ir/c1-14-8-9-15(2)19-13-21-20(12-18(14)19)17-10-11-24-22(23(17)25-21)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-6,10-15H,8-9H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium?

4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 618.75 g/mol, XLogP of 7.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 170679024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).