(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)

C55H42IrN2O4S2-2 — CID 59027672

About (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)

(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole) (PubChem CID 59027672) has the molecular formula C55H42IrN2O4S2-2 and a molecular weight of 1051.30 g/mol. Its IUPAC name is (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

• Compound Name: (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)
• PubChem CID: 59027672
• Molecular Formula: C55H42IrN2O4S2-2
• Molecular Weight: 1051.30 g/mol
• Exact Mass: 1051.22
• IUPAC Name: (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)
• SMILES: O/C(=C\C(O)COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C29H26O4.2C13H8NS.Ir/c30-26(20-32-28-15-11-24(12-16-28)22-7-3-1-4-8-22)19-27(31)21-33-29-17-13-25(14-18-29)23-9-5-2-6-10-23;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h1-19,26,30-31H,20-21H2;2*1-6,8-9H;/q;2*-1;/b27-19-
• InChIKey: LMULATJSCACCNS-QWWWCKMOSA-N
• XLogP: 13.81
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.30
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)?

The IUPAC name of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole) (CID 59027672) is (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole).

What is the SMILES notation for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)?

The canonical SMILES for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole) is O/C(=C\C(O)COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1.[Ir].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)?

The InChIKey is LMULATJSCACCNS-QWWWCKMOSA-N. The full InChI is InChI=1S/C29H26O4.2C13H8NS.Ir/c30-26(20-32-28-15-11-24(12-16-28)22-7-3-1-4-8-22)19-27(31)21-33-29-17-13-25(14-18-29)23-9-5-2-6-10-23;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h1-19,26,30-31H,20-21H2;2*1-6,8-9H;/q;2*-1;/b27-19-;;;.

What are the key properties of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)?

(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 1051.30 g/mol, XLogP of 13.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 59027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).