CID 158633593

C55H51B6F7N12O4 — CID 158633593

IUPAC—
SMILESC.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC[C@H](c2ccccc2)N1c1ccnc(F)n1.[B]B([B])B([B])[B]
InChIInChI=1S/C27H23F3N6O2.C14H14F3N3.C13H10FN3O2.CH4.B6/c1-16(24-21-9-7-18-13-19(27(28,29)30)8-10-20(18)35(21)15-32-24)33-25-31-12-11-23(34-25)36-22(14-38-26(36)37)17-5-3-2-4-6-17;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;14-12-15-7-6-11(16-12)17-10(8-19-13(17)18)9-4-2-1-3-5-9;;1-5(2)6(3)4/h2-6,8,10-13,15-16,22H,7,9,14H2,1H3,(H,31,33,34);3,5-8H,2,4,18H2,1H3;1-7,10H,8H2;1H4;/t16-,22+;8-;10-;;/m001../s1
InChIKeyUBKRVUSFWLFWIL-PZPACUEOSA-N
MW1141.95 g/mol
LogP9.32
Rot. Bonds9

About CID 158633593

CID 158633593 (PubChem CID 158633593) has the molecular formula C55H51B6F7N12O4 and a molecular weight of 1141.95 g/mol.

Molecular Properties

Compound NameCID 158633593
PubChem CID158633593
Molecular FormulaC55H51B6F7N12O4
Molecular Weight1141.95 g/mol
Exact Mass1142.46
IUPAC Name—
SMILESC.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC[C@H](c2ccccc2)N1c1ccnc(F)n1.[B]B([B])B([B])[B]
InChIInChI=1S/C27H23F3N6O2.C14H14F3N3.C13H10FN3O2.CH4.B6/c1-16(24-21-9-7-18-13-19(27(28,29)30)8-10-20(18)35(21)15-32-24)33-25-31-12-11-23(34-25)36-22(14-38-26(36)37)17-5-3-2-4-6-17;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;14-12-15-7-6-11(16-12)17-10(8-19-13(17)18)9-4-2-1-3-5-9;;1-5(2)6(3)4/h2-6,8,10-13,15-16,22H,7,9,14H2,1H3,(H,31,33,34);3,5-8H,2,4,18H2,1H3;1-7,10H,8H2;1H4;/t16-,22+;8-;10-;;/m001../s1
InChIKeyUBKRVUSFWLFWIL-PZPACUEOSA-N
XLogP9.32
TPSA184.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.95
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 158633593?
The IUPAC name of CID 158633593 (CID 158633593) is not available.
What is the SMILES notation for CID 158633593?
The canonical SMILES for CID 158633593 is C.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC[C@H](c2ccccc2)N1c1ccnc(F)n1.[B]B([B])B([B])[B].
What is the InChIKey of CID 158633593?
The InChIKey is UBKRVUSFWLFWIL-PZPACUEOSA-N. The full InChI is InChI=1S/C27H23F3N6O2.C14H14F3N3.C13H10FN3O2.CH4.B6/c1-16(24-21-9-7-18-13-19(27(28,29)30)8-10-20(18)35(21)15-32-24)33-25-31-12-11-23(34-25)36-22(14-38-26(36)37)17-5-3-2-4-6-17;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;14-12-15-7-6-11(16-12)17-10(8-19-13(17)18)9-4-2-1-3-5-9;;1-5(2)6(3)4/h2-6,8,10-13,15-16,22H,7,9,14H2,1H3,(H,31,33,34);3,5-8H,2,4,18H2,1H3;1-7,10H,8H2;1H4;/t16-,22+;8-;10-;;/m001../s1.
What are the key properties of CID 158633593?
CID 158633593 has a molecular weight of 1141.95 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158633593 is sourced from PubChem (CID 158633593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).