(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)

C87H66IrN8O2-2 — CID 58224629

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)
SMILESCC(=O)/C=C(/C)O.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.[Ir]
InChIInChI=1S/2C41H29N4.C5H8O2.Ir/c2*1-29-28-42-40-36-24-22-34(44(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-38(36)39-27-35(23-25-37(39)41(40)43-29)45(32-18-10-4-11-19-32)33-20-12-5-13-21-33;1-4(6)3-5(2)7;/h2*2-23,25-28H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyQSWGOYUMQKNORQ-DVACKJPTSA-N
MW1447.76 g/mol
LogP23.00
Rot. Bonds13

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine) (PubChem CID 58224629) has the molecular formula C87H66IrN8O2-2 and a molecular weight of 1447.76 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)
PubChem CID58224629
Molecular FormulaC87H66IrN8O2-2
Molecular Weight1447.76 g/mol
Exact Mass1447.49
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)
SMILESCC(=O)/C=C(/C)O.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.[Ir]
InChIInChI=1S/2C41H29N4.C5H8O2.Ir/c2*1-29-28-42-40-36-24-22-34(44(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-38(36)39-27-35(23-25-37(39)41(40)43-29)45(32-18-10-4-11-19-32)33-20-12-5-13-21-33;1-4(6)3-5(2)7;/h2*2-23,25-28H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyQSWGOYUMQKNORQ-DVACKJPTSA-N
XLogP23.00
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001447.76
LogP ≤ 523.00
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(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine) (CID 58224629) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine) is CC(=O)/C=C(/C)O.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc3c2n1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)?
The InChIKey is QSWGOYUMQKNORQ-DVACKJPTSA-N. The full InChI is InChI=1S/2C41H29N4.C5H8O2.Ir/c2*1-29-28-42-40-36-24-22-34(44(30-14-6-2-7-15-30)31-16-8-3-9-17-31)26-38(36)39-27-35(23-25-37(39)41(40)43-29)45(32-18-10-4-11-19-32)33-20-12-5-13-21-33;1-4(6)3-5(2)7;/h2*2-23,25-28H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine) has a molecular weight of 1447.76 g/mol, XLogP of 23.00, 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(3-methyl-7-N,7-N,10-N,10-N-tetraphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide-7,10-diamine) is sourced from PubChem (CID 58224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).