CID 155645273

C43H34BF3IrN11-5 — CID 155645273

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C28H20BF3N6.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyRYHXEADSRXLYCW-UHFFFAOYSA-N
MW964.84 g/mol
LogP5.62
Rot. Bonds6

About CID 155645273

CID 155645273 (PubChem CID 155645273) has the molecular formula C43H34BF3IrN11-5 and a molecular weight of 964.84 g/mol.

Molecular Properties

Compound NameCID 155645273
PubChem CID155645273
Molecular FormulaC43H34BF3IrN11-5
Molecular Weight964.84 g/mol
Exact Mass965.27
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C28H20BF3N6.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyRYHXEADSRXLYCW-UHFFFAOYSA-N
XLogP5.62
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.84
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155645273?
The IUPAC name of CID 155645273 (CID 155645273) is not available.
What is the SMILES notation for CID 155645273?
The canonical SMILES for CID 155645273 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir].
What is the InChIKey of CID 155645273?
The InChIKey is RYHXEADSRXLYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF3N6.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of CID 155645273?
CID 155645273 has a molecular weight of 964.84 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645273 is sourced from PubChem (CID 155645273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).