CID 159013463

C56H66B2N12O4 — CID 159013463

IUPAC—
SMILESC.Cc1cc(C(C)(C)C)cc(C)n1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)cc(C)n4)c4ccccc43)cn12.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C27H29BN6O2.C17H16BN5O2.C11H17N.CH4/c1-16-13-17(27(2,3)4)14-23(29-16)31-26(35)30-21-10-11-22(20-8-6-5-7-19(20)21)36-18-9-12-24-32-33-25(28)34(24)15-18;18-16-22-21-15-8-5-10(9-23(15)16)25-14-7-6-13(20-17(19)24)11-3-1-2-4-12(11)14;1-8-6-10(11(3,4)5)7-9(2)12-8;/h5-9,12-15,21-22H,10-11H2,1-4H3,(H2,29,30,31,35);1-5,8-9,13-14H,6-7H2,(H3,19,20,24);6-7H,1-5H3;1H4/t21-,22+;13-,14+;;/m00../s1
InChIKeyBSDBRQDAVIUEHI-NWWWLYGESA-N
MW992.85 g/mol
LogP9.08
Rot. Bonds7

About CID 159013463

CID 159013463 (PubChem CID 159013463) has the molecular formula C56H66B2N12O4 and a molecular weight of 992.85 g/mol.

Molecular Properties

Compound NameCID 159013463
PubChem CID159013463
Molecular FormulaC56H66B2N12O4
Molecular Weight992.85 g/mol
Exact Mass992.55
IUPAC Name—
SMILESC.Cc1cc(C(C)(C)C)cc(C)n1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)cc(C)n4)c4ccccc43)cn12.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12
InChIInChI=1S/C27H29BN6O2.C17H16BN5O2.C11H17N.CH4/c1-16-13-17(27(2,3)4)14-23(29-16)31-26(35)30-21-10-11-22(20-8-6-5-7-19(20)21)36-18-9-12-24-32-33-25(28)34(24)15-18;18-16-22-21-15-8-5-10(9-23(15)16)25-14-7-6-13(20-17(19)24)11-3-1-2-4-12(11)14;1-8-6-10(11(3,4)5)7-9(2)12-8;/h5-9,12-15,21-22H,10-11H2,1-4H3,(H2,29,30,31,35);1-5,8-9,13-14H,6-7H2,(H3,19,20,24);6-7H,1-5H3;1H4/t21-,22+;13-,14+;;/m00../s1
InChIKeyBSDBRQDAVIUEHI-NWWWLYGESA-N
XLogP9.08
TPSA200.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.85
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159013463?
The IUPAC name of CID 159013463 (CID 159013463) is not available.
What is the SMILES notation for CID 159013463?
The canonical SMILES for CID 159013463 is C.Cc1cc(C(C)(C)C)cc(C)n1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)cc(C)n4)c4ccccc43)cn12.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12.
What is the InChIKey of CID 159013463?
The InChIKey is BSDBRQDAVIUEHI-NWWWLYGESA-N. The full InChI is InChI=1S/C27H29BN6O2.C17H16BN5O2.C11H17N.CH4/c1-16-13-17(27(2,3)4)14-23(29-16)31-26(35)30-21-10-11-22(20-8-6-5-7-19(20)21)36-18-9-12-24-32-33-25(28)34(24)15-18;18-16-22-21-15-8-5-10(9-23(15)16)25-14-7-6-13(20-17(19)24)11-3-1-2-4-12(11)14;1-8-6-10(11(3,4)5)7-9(2)12-8;/h5-9,12-15,21-22H,10-11H2,1-4H3,(H2,29,30,31,35);1-5,8-9,13-14H,6-7H2,(H3,19,20,24);6-7H,1-5H3;1H4/t21-,22+;13-,14+;;/m00../s1.
What are the key properties of CID 159013463?
CID 159013463 has a molecular weight of 992.85 g/mol, XLogP of 9.08, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159013463 is sourced from PubChem (CID 159013463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).