bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)

C64H66B2N2Pt — CID 59459816

IUPACbis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
SMILESCc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.[Pt+2]
InChIInChI=1S/2C32H33BN.Pt/c2*1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;/h2*8-13,15-20H,1-7H3;/q2*-1;+2
InChIKeyNDDLEJYRGUIBMJ-UHFFFAOYSA-N
MW1079.95 g/mol
LogP12.43
Rot. Bonds8

About bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)

bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) (PubChem CID 59459816) has the molecular formula C64H66B2N2Pt and a molecular weight of 1079.95 g/mol. Its IUPAC name is bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+).

Molecular Properties

Compound Namebis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
PubChem CID59459816
Molecular FormulaC64H66B2N2Pt
Molecular Weight1079.95 g/mol
Exact Mass1079.51
IUPAC Namebis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
SMILESCc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.[Pt+2]
InChIInChI=1S/2C32H33BN.Pt/c2*1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;/h2*8-13,15-20H,1-7H3;/q2*-1;+2
InChIKeyNDDLEJYRGUIBMJ-UHFFFAOYSA-N
XLogP12.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.95
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The IUPAC name of bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) (CID 59459816) is bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+).
What is the SMILES notation for bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The canonical SMILES for bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) is Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.Cc1cc(C)c(-c2c[c-]c3c(c2)B(c2c(C(C)C)cccc2C(C)C)c2cccnc2-3)c(C)c1.[Pt+2].
What is the InChIKey of bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The InChIKey is NDDLEJYRGUIBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33BN.Pt/c2*1-19(2)25-10-8-11-26(20(3)4)31(25)33-28-12-9-15-34-32(28)27-14-13-24(18-29(27)33)30-22(6)16-21(5)17-23(30)7;/h2*8-13,15-20H,1-7H3;/q2*-1;+2.
What are the key properties of bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) has a molecular weight of 1079.95 g/mol, XLogP of 12.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) is sourced from PubChem (CID 59459816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).