CID 160768879

C35H31BF12N9O4 — CID 160768879

IUPAC—
SMILESNc1ccccc1-c1nnn(CCO)n1.O.OCCn1nnc(-c2ccccc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O[B]c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O.C9H11N5O.C8H4BF6O.H2O/c19-17(20,21)13-8-11(9-14(10-13)18(22,23)24)7-12-3-1-2-4-15(12)16-25-27-28(26-16)5-6-29;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9-16;/h1-4,8-10,29H,5-7H2;1-4,15H,5-6,10H2;1-3,16H;1H2
InChIKeyBBCRVRURPRUBJJ-UHFFFAOYSA-N
MW880.48 g/mol
LogP5.01
Rot. Bonds9

About CID 160768879

CID 160768879 (PubChem CID 160768879) has the molecular formula C35H31BF12N9O4 and a molecular weight of 880.48 g/mol.

Molecular Properties

Compound NameCID 160768879
PubChem CID160768879
Molecular FormulaC35H31BF12N9O4
Molecular Weight880.48 g/mol
Exact Mass880.24
IUPAC Name—
SMILESNc1ccccc1-c1nnn(CCO)n1.O.OCCn1nnc(-c2ccccc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O[B]c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O.C9H11N5O.C8H4BF6O.H2O/c19-17(20,21)13-8-11(9-14(10-13)18(22,23)24)7-12-3-1-2-4-15(12)16-25-27-28(26-16)5-6-29;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9-16;/h1-4,8-10,29H,5-7H2;1-4,15H,5-6,10H2;1-3,16H;1H2
InChIKeyBBCRVRURPRUBJJ-UHFFFAOYSA-N
XLogP5.01
TPSA205.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.48
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160768879?
The IUPAC name of CID 160768879 (CID 160768879) is not available.
What is the SMILES notation for CID 160768879?
The canonical SMILES for CID 160768879 is Nc1ccccc1-c1nnn(CCO)n1.O.OCCn1nnc(-c2ccccc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O[B]c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of CID 160768879?
The InChIKey is BBCRVRURPRUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O.C9H11N5O.C8H4BF6O.H2O/c19-17(20,21)13-8-11(9-14(10-13)18(22,23)24)7-12-3-1-2-4-15(12)16-25-27-28(26-16)5-6-29;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9-16;/h1-4,8-10,29H,5-7H2;1-4,15H,5-6,10H2;1-3,16H;1H2.
What are the key properties of CID 160768879?
CID 160768879 has a molecular weight of 880.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160768879 is sourced from PubChem (CID 160768879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).