[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol

C58H73B2N4O2Pt- — CID 162499240

IUPAC[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
SMILESCC(C)(C)c1ccc(N(B2B(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)N(c3ccccc3)C(=[Pt])N2c2[c-]cccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)CC(C)O
InChIInChI=1S/C53H61B2N4.C5H12O2.Pt/c1-50(2,3)40-23-31-46(32-24-40)58(47-33-25-41(26-34-47)51(4,5)6)54-55(57(45-21-17-14-18-22-45)39-56(54)44-19-15-13-16-20-44)59(48-35-27-42(28-36-48)52(7,8)9)49-37-29-43(30-38-49)53(10,11)12;1-4(6)3-5(2)7;/h13-21,23-38H,1-12H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLEXJWCWVUMNLFB-UHFFFAOYSA-N
MW1074.95 g/mol
LogP13.51
Rot. Bonds10

About [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol

[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol (PubChem CID 162499240) has the molecular formula C58H73B2N4O2Pt- and a molecular weight of 1074.95 g/mol. Its IUPAC name is [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol.

Molecular Properties

Compound Name[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
PubChem CID162499240
Molecular FormulaC58H73B2N4O2Pt-
Molecular Weight1074.95 g/mol
Exact Mass1074.56
IUPAC Name[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
SMILESCC(C)(C)c1ccc(N(B2B(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)N(c3ccccc3)C(=[Pt])N2c2[c-]cccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)CC(C)O
InChIInChI=1S/C53H61B2N4.C5H12O2.Pt/c1-50(2,3)40-23-31-46(32-24-40)58(47-33-25-41(26-34-47)51(4,5)6)54-55(57(45-21-17-14-18-22-45)39-56(54)44-19-15-13-16-20-44)59(48-35-27-42(28-36-48)52(7,8)9)49-37-29-43(30-38-49)53(10,11)12;1-4(6)3-5(2)7;/h13-21,23-38H,1-12H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLEXJWCWVUMNLFB-UHFFFAOYSA-N
XLogP13.51
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.95
LogP ≤ 513.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The IUPAC name of [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol (CID 162499240) is [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol.
What is the SMILES notation for [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The canonical SMILES for [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol is CC(C)(C)c1ccc(N(B2B(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)N(c3ccccc3)C(=[Pt])N2c2[c-]cccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)CC(C)O.
What is the InChIKey of [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The InChIKey is LEXJWCWVUMNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61B2N4.C5H12O2.Pt/c1-50(2,3)40-23-31-46(32-24-40)58(47-33-25-41(26-34-47)51(4,5)6)54-55(57(45-21-17-14-18-22-45)39-56(54)44-19-15-13-16-20-44)59(48-35-27-42(28-36-48)52(7,8)9)49-37-29-43(30-38-49)53(10,11)12;1-4(6)3-5(2)7;/h13-21,23-38H,1-12H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
[2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol has a molecular weight of 1074.95 g/mol, XLogP of 13.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol is sourced from PubChem (CID 162499240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).