2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)

C30H18BF3N2OPt — CID 153421780

IUPAC2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)
SMILESCc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ncccc5C(F)(F)F)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C30H18BF3N2O.Pt/c1-19-13-15-35-28(16-19)31-26-10-3-2-8-23(26)24-12-11-21(18-27(24)31)20-6-4-7-22(17-20)37-29-25(30(32,33)34)9-5-14-36-29;/h2-16H,1H3;/q-2;+2
InChIKeyUSLYYBFQMQPHBD-UHFFFAOYSA-N
MW685.37 g/mol
LogP5.36
Rot. Bonds4

About 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)

2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) (PubChem CID 153421780) has the molecular formula C30H18BF3N2OPt and a molecular weight of 685.37 g/mol. Its IUPAC name is 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+).

Molecular Properties

Compound Name2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)
PubChem CID153421780
Molecular FormulaC30H18BF3N2OPt
Molecular Weight685.37 g/mol
Exact Mass685.11
IUPAC Name2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)
SMILESCc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ncccc5C(F)(F)F)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C30H18BF3N2O.Pt/c1-19-13-15-35-28(16-19)31-26-10-3-2-8-23(26)24-12-11-21(18-27(24)31)20-6-4-7-22(17-20)37-29-25(30(32,33)34)9-5-14-36-29;/h2-16H,1H3;/q-2;+2
InChIKeyUSLYYBFQMQPHBD-UHFFFAOYSA-N
XLogP5.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.37
LogP ≤ 55.36
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'}

Analyze 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) with MolForge

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Related Compounds

5-(1-Methyl-4-piperidinylidene)-5H-(1)benzopyrano(2,3-b)pyridine
CID 38298
[2-[[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]phenyl]boronic acid
CID 137650998
5,5-Bis[(2-fluoro-4-pyridinyl)methyl]-5H-[1]benzopyrano[2,3-b]pyridine
CID 19606084
5-[(2-Fluoro-4-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)chromeno[2,3-b]pyridine
CID 19606108
4-[(2-fluoro-4-pyridinyl)methyl]-5H-chromeno[2,3-b]pyridine
CID 67569852
5-[(2-fluoro-4-pyridinyl)methyl]-5H-chromeno[2,3-b]pyridine
CID 67569853
2-[3-[1-(1-Pyridin-3-ylpiperidin-4-ylidene)ethyl]phenoxy]-5-(trifluoromethyl)pyridine
CID 91100499
2-[4-(1,1-Difluoroethyl)-2-fluorophenoxy]-3-(4-methylpyridin-3-yl)pyridine
CID 126714411
3-(4-Methylpyridin-3-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine
CID 126714519
2-[4-(1,1-Difluoroethyl)phenoxy]-3-(2-methoxypyridin-3-yl)pyridine
CID 126714582
3-Fluoro-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]pyridin-3-yl]pyridine
CID 135235611
2-Methoxy-3-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine
CID 135235672

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)?
The IUPAC name of 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) (CID 153421780) is 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+).
What is the SMILES notation for 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)?
The canonical SMILES for 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) is Cc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ncccc5C(F)(F)F)ccc4)ccc3-c3ccccc32)c1.[Pt+2].
What is the InChIKey of 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)?
The InChIKey is USLYYBFQMQPHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BF3N2O.Pt/c1-19-13-15-35-28(16-19)31-26-10-3-2-8-23(26)24-12-11-21(18-27(24)31)20-6-4-7-22(17-20)37-29-25(30(32,33)34)9-5-14-36-29;/h2-16H,1H3;/q-2;+2.
What are the key properties of 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+)?
2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) has a molecular weight of 685.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;platinum(2+) is sourced from PubChem (CID 153421780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).