(Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

C52H36Br2IrN2O2-2 — CID 154588946

About (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

(Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588946) has the molecular formula C52H36Br2IrN2O2-2 and a molecular weight of 1072.90 g/mol. Its IUPAC name is (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

Molecular Properties

• Compound Name: (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
• PubChem CID: 154588946
• Molecular Formula: C52H36Br2IrN2O2-2
• Molecular Weight: 1072.90 g/mol
• Exact Mass: 1071.08
• IUPAC Name: (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
• SMILES: C/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)c1.[Ir]
• InChI: InChI=1S/C52H36Br2N2O2.Ir/c1-34(57)26-45(58)23-20-35-10-2-3-15-46(35)40-27-41(49-18-6-4-16-47(49)38-21-24-51(55-32-38)36-11-8-13-43(53)30-36)29-42(28-40)50-19-7-5-17-48(50)39-22-25-52(56-33-39)37-12-9-14-44(54)31-37;/h2-10,13-19,21-22,24-33,57H,20,23H2,1H3;/q-2;/b34-26-
• InChIKey: KKQUVFANXQXFLS-NOEFFRSSSA-N
• XLogP: 14.23
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.90
LogP ≤ 5	14.23
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 (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?

The IUPAC name of (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588946) is (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

What is the SMILES notation for (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?

The canonical SMILES for (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is C/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)c1.[Ir].

What is the InChIKey of (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?

The InChIKey is KKQUVFANXQXFLS-NOEFFRSSSA-N. The full InChI is InChI=1S/C52H36Br2N2O2.Ir/c1-34(57)26-45(58)23-20-35-10-2-3-15-46(35)40-27-41(49-18-6-4-16-47(49)38-21-24-51(55-32-38)36-11-8-13-43(53)30-36)29-42(28-40)50-19-7-5-17-48(50)39-22-25-52(56-33-39)37-12-9-14-44(54)31-37;/h2-10,13-19,21-22,24-33,57H,20,23H2,1H3;/q-2;/b34-26-;.

What are the key properties of (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?

(Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1072.90 g/mol, XLogP of 14.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).