[TpBa(Ph2CCH2CCH3Ph2)]

C76H94BBaN6 — CID 139205750

IUPAC—
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)nn1[B-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C.CC(C/C(=C1\C=CC=C[CH+]1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ba]
InChIInChI=1S/C48H69BN6.C28H25.Ba/c1-28(2)40-16-43(46-19-31-7-32(20-46)9-33(8-31)21-46)50-53(40)49(54-41(29(3)4)17-44(51-54)47-22-34-10-35(23-47)12-36(11-34)24-47)55-42(30(5)6)18-45(52-55)48-25-37-13-38(26-48)15-39(14-37)27-48;1-28(25-18-10-4-11-19-25,26-20-12-5-13-21-26)22-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h16-18,28-39H,7-15,19-27H2,1-6H3;2-21H,22H2,1H3;/q-1;+1;
InChIKeyAOQXOQFHTNXEMD-UHFFFAOYSA-N
MW1239.77 g/mol
LogP17.77
Rot. Bonds14

About [TpBa(Ph2CCH2CCH3Ph2)]

[TpBa(Ph2CCH2CCH3Ph2)] (PubChem CID 139205750) has the molecular formula C76H94BBaN6 and a molecular weight of 1239.77 g/mol.

Molecular Properties

Compound Name[TpBa(Ph2CCH2CCH3Ph2)]
PubChem CID139205750
Molecular FormulaC76H94BBaN6
Molecular Weight1239.77 g/mol
Exact Mass1239.67
IUPAC Name—
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)nn1[B-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C.CC(C/C(=C1\C=CC=C[CH+]1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ba]
InChIInChI=1S/C48H69BN6.C28H25.Ba/c1-28(2)40-16-43(46-19-31-7-32(20-46)9-33(8-31)21-46)50-53(40)49(54-41(29(3)4)17-44(51-54)47-22-34-10-35(23-47)12-36(11-34)24-47)55-42(30(5)6)18-45(52-55)48-25-37-13-38(26-48)15-39(14-37)27-48;1-28(25-18-10-4-11-19-25,26-20-12-5-13-21-26)22-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h16-18,28-39H,7-15,19-27H2,1-6H3;2-21H,22H2,1H3;/q-1;+1;
InChIKeyAOQXOQFHTNXEMD-UHFFFAOYSA-N
XLogP17.77
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.77
LogP ≤ 517.77
H-Bond Donors ≤ 50
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 [TpBa(Ph2CCH2CCH3Ph2)]?
The IUPAC name of [TpBa(Ph2CCH2CCH3Ph2)] (CID 139205750) is not available.
What is the SMILES notation for [TpBa(Ph2CCH2CCH3Ph2)]?
The canonical SMILES for [TpBa(Ph2CCH2CCH3Ph2)] is CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)nn1[B-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C(C)C.CC(C/C(=C1\C=CC=C[CH+]1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ba].
What is the InChIKey of [TpBa(Ph2CCH2CCH3Ph2)]?
The InChIKey is AOQXOQFHTNXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69BN6.C28H25.Ba/c1-28(2)40-16-43(46-19-31-7-32(20-46)9-33(8-31)21-46)50-53(40)49(54-41(29(3)4)17-44(51-54)47-22-34-10-35(23-47)12-36(11-34)24-47)55-42(30(5)6)18-45(52-55)48-25-37-13-38(26-48)15-39(14-37)27-48;1-28(25-18-10-4-11-19-25,26-20-12-5-13-21-26)22-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h16-18,28-39H,7-15,19-27H2,1-6H3;2-21H,22H2,1H3;/q-1;+1;.
What are the key properties of [TpBa(Ph2CCH2CCH3Ph2)]?
[TpBa(Ph2CCH2CCH3Ph2)] has a molecular weight of 1239.77 g/mol, XLogP of 17.77, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [TpBa(Ph2CCH2CCH3Ph2)] is sourced from PubChem (CID 139205750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).