CID 157170890

C56H66B2N12O4 — CID 157170890

IUPAC—
SMILESC.Cc1cc(C)nc(C(C)(C)C)c1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C)nc(C(C)(C)C)c4)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(14-23(29-16)27(2,3)4)30-26(35)31-21-10-11-22(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;1-8-6-9(2)12-10(7-8)11(3,4)5;/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
InChIKeySLXFSLSFHGRDGU-NWWWLYGESA-N
MW992.85 g/mol
LogP9.08
Rot. Bonds7

About CID 157170890

CID 157170890 (PubChem CID 157170890) has the molecular formula C56H66B2N12O4 and a molecular weight of 992.85 g/mol.

Molecular Properties

Compound NameCID 157170890
PubChem CID157170890
Molecular FormulaC56H66B2N12O4
Molecular Weight992.85 g/mol
Exact Mass992.55
IUPAC Name—
SMILESC.Cc1cc(C)nc(C(C)(C)C)c1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C)nc(C(C)(C)C)c4)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(14-23(29-16)27(2,3)4)30-26(35)31-21-10-11-22(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;1-8-6-9(2)12-10(7-8)11(3,4)5;/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
InChIKeySLXFSLSFHGRDGU-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 157170890?
The IUPAC name of CID 157170890 (CID 157170890) is not available.
What is the SMILES notation for CID 157170890?
The canonical SMILES for CID 157170890 is C.Cc1cc(C)nc(C(C)(C)C)c1.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C)nc(C(C)(C)C)c4)c4ccccc43)cn12.[B]c1nnc2ccc(O[C@@H]3CC[C@H](NC(N)=O)c4ccccc43)cn12.
What is the InChIKey of CID 157170890?
The InChIKey is SLXFSLSFHGRDGU-NWWWLYGESA-N. The full InChI is InChI=1S/C27H29BN6O2.C17H16BN5O2.C11H17N.CH4/c1-16-13-17(14-23(29-16)27(2,3)4)30-26(35)31-21-10-11-22(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;1-8-6-9(2)12-10(7-8)11(3,4)5;/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 157170890?
CID 157170890 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 157170890 is sourced from PubChem (CID 157170890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).