4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)

C28H17BN2OPt — CID 153421464

IUPAC4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
SMILES[2H]c1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ccccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C28H17BN2O.Pt/c1-2-11-25-23(10-1)24-15-14-21(19-26(24)29(25)27-12-3-5-16-30-27)20-8-7-9-22(18-20)32-28-13-4-6-17-31-28;/h1-17H;/q-2;+2/i3D;
InChIKeyZVWUDSPLSZXILM-RFQDWOGUSA-N
MW604.35 g/mol
LogP4.03
Rot. Bonds4

About 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)

4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (PubChem CID 153421464) has the molecular formula C28H17BN2OPt and a molecular weight of 604.35 g/mol. Its IUPAC name is 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+).

Molecular Properties

Compound Name4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
PubChem CID153421464
Molecular FormulaC28H17BN2OPt
Molecular Weight604.35 g/mol
Exact Mass604.11
IUPAC Name4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
SMILES[2H]c1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ccccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C28H17BN2O.Pt/c1-2-11-25-23(10-1)24-15-14-21(19-26(24)29(25)27-12-3-5-16-30-27)20-8-7-9-22(18-20)32-28-13-4-6-17-31-28;/h1-17H;/q-2;+2/i3D;
InChIKeyZVWUDSPLSZXILM-RFQDWOGUSA-N
XLogP4.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
CID 153421060
4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
CID 153421680
5-(3-deuterio-2-pyridinyl)-3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b]phosphindol-4-ide 5-oxide;platinum(2+)
CID 153421242
5-(5-deuterio-2-pyridinyl)-3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b]phosphindol-4-ide 5-oxide;platinum(2+)
CID 153421804
3-deuterio-2-[3-(5-pyridin-2-yl-4H-benzo[b][1]benzobismol-4-id-3-yl)benzene-2-id-1-yl]oxypyridine;platinum(2+)
CID 153421520
iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine
CID 140597838
9-(4-deuterio-2-pyridinyl)-2-[3-[(4-deuterio-2-pyridinyl)oxy]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(4-deuterio-2-pyridinyl)-2-[3-[(6-deuterio-2-pyridinyl)oxy]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(3,6-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-carbazol-1-ide;9-(4,5-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-carbazol-1-ide;9-(5,6-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-carbazol-1-ide;pentakis(platinum(2+))
CID 157445041
2-[4-(2-phenylpropan-2-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)-2-pyridinyl]phenol;platinum
CID 164742231
platinum(2+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-9-pyrimidin-4-yl-1H-carbazol-1-ide
CID 153421624
9-(5,6-difluoro-2-pyridinyl)-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 153421046
9-[5,6-di(propan-2-yl)-2-pyridinyl]-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 153421270
2-[[5-phenyl-10-(3-pyrazol-2-id-3-ylbenzene-2-id-1-yl)-1H-boranthren-1-id-2-yl]oxy]pyridine;platinum
CID 153494996

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?
The IUPAC name of 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (CID 153421464) is 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+).
What is the SMILES notation for 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?
The canonical SMILES for 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is [2H]c1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ccccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2].
What is the InChIKey of 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?
The InChIKey is ZVWUDSPLSZXILM-RFQDWOGUSA-N. The full InChI is InChI=1S/C28H17BN2O.Pt/c1-2-11-25-23(10-1)24-15-14-21(19-26(24)29(25)27-12-3-5-16-30-27)20-8-7-9-22(18-20)32-28-13-4-6-17-31-28;/h1-17H;/q-2;+2/i3D;.
What are the key properties of 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?
4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) has a molecular weight of 604.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is sourced from PubChem (CID 153421464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).