(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)

C85H62IrN8O2-2 — CID 58224618

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21.[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/2C40H27N4.C5H8O2.Ir/c2*1-5-13-29(14-6-1)43(30-15-7-2-8-16-30)33-21-23-35-37(27-33)38-28-34(22-24-36(38)40-39(35)41-25-26-42-40)44(31-17-9-3-10-18-31)32-19-11-4-12-20-32;1-4(6)3-5(2)7;/h2*1-23,25-28H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyZOSDTOKYEJEYLJ-DVACKJPTSA-N
MW1419.70 g/mol
LogP22.39
Rot. Bonds13

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine) (PubChem CID 58224618) has the molecular formula C85H62IrN8O2-2 and a molecular weight of 1419.70 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
PubChem CID58224618
Molecular FormulaC85H62IrN8O2-2
Molecular Weight1419.70 g/mol
Exact Mass1419.46
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21.[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/2C40H27N4.C5H8O2.Ir/c2*1-5-13-29(14-6-1)43(30-15-7-2-8-16-30)33-21-23-35-37(27-33)38-28-34(22-24-36(38)40-39(35)41-25-26-42-40)44(31-17-9-3-10-18-31)32-19-11-4-12-20-32;1-4(6)3-5(2)7;/h2*1-23,25-28H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyZOSDTOKYEJEYLJ-DVACKJPTSA-N
XLogP22.39
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.70
LogP ≤ 522.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine) (CID 58224618) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21.[c-]1cc(N(c2ccccc2)c2ccccc2)cc2c1c1nccnc1c1ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)?
The InChIKey is ZOSDTOKYEJEYLJ-DVACKJPTSA-N. The full InChI is InChI=1S/2C40H27N4.C5H8O2.Ir/c2*1-5-13-29(14-6-1)43(30-15-7-2-8-16-30)33-21-23-35-37(27-33)38-28-34(22-24-36(38)40-39(35)41-25-26-42-40)44(31-17-9-3-10-18-31)32-19-11-4-12-20-32;1-4(6)3-5(2)7;/h2*1-23,25-28H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine) has a molecular weight of 1419.70 g/mol, XLogP of 22.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine) is sourced from PubChem (CID 58224618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).