4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide

C65H64BN3Pt — CID 139252155

IUPAC4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[C-]#Cc1ccc(-c2ccccc2)cc1.[Pt+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H35N3.C24H20B.C14H9.Pt/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;/h10-17H,1-9H3;1-20H;3-11H;/q;2*-1;+2
InChIKeyLEQXUNSYVCCROL-UHFFFAOYSA-N
MW1093.14 g/mol
LogP13.45
Rot. Bonds7

About 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide

4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide (PubChem CID 139252155) has the molecular formula C65H64BN3Pt and a molecular weight of 1093.14 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide
PubChem CID139252155
Molecular FormulaC65H64BN3Pt
Molecular Weight1093.14 g/mol
Exact Mass1092.48
IUPAC Name4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[C-]#Cc1ccc(-c2ccccc2)cc1.[Pt+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H35N3.C24H20B.C14H9.Pt/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;/h10-17H,1-9H3;1-20H;3-11H;/q;2*-1;+2
InChIKeyLEQXUNSYVCCROL-UHFFFAOYSA-N
XLogP13.45
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.14
LogP ≤ 513.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide?
The IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide (CID 139252155) is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide.
What is the SMILES notation for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide?
The canonical SMILES for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[C-]#Cc1ccc(-c2ccccc2)cc1.[Pt+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide?
The InChIKey is LEQXUNSYVCCROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3.C24H20B.C14H9.Pt/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;/h10-17H,1-9H3;1-20H;3-11H;/q;2*-1;+2.
What are the key properties of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide?
4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide has a molecular weight of 1093.14 g/mol, XLogP of 13.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);tetraphenylboranuide is sourced from PubChem (CID 139252155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).