CID 172975787

C42H37B27F7N8O4 — CID 172975787

IUPAC—
SMILESCc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.N#Cc1cc(C(=O)O)ccc1N1CCC(F)CC1.N/C(=N\O)c1ccc(F)c(C(F)(F)F)c1.[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C21H18F2N4O.C13H13FN2O2.C8H6F4N2O.B11.B9.B7/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;14-11-3-5-16(6-4-11)12-2-1-9(13(17)18)7-10(12)8-15;9-6-2-1-4(7(13)14-15)3-5(6)8(10,11)12;1-7-10(6)11(8(2)3)9(4)5;1-6-9(7(2)3)8(4)5;1-5-7(4)6(2)3/h2-5,10-11,17H,6-9H2,1H3;1-2,7,11H,3-6H2,(H,17,18);1-3,15H,(H2,13,14);;;
InChIKeyRBBJORLUVSQODB-UHFFFAOYSA-N
MW1142.72 g/mol
LogP-1.49
Rot. Bonds15

About CID 172975787

CID 172975787 (PubChem CID 172975787) has the molecular formula C42H37B27F7N8O4 and a molecular weight of 1142.72 g/mol.

Molecular Properties

Compound NameCID 172975787
PubChem CID172975787
Molecular FormulaC42H37B27F7N8O4
Molecular Weight1142.72 g/mol
Exact Mass1147.53
IUPAC Name—
SMILESCc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.N#Cc1cc(C(=O)O)ccc1N1CCC(F)CC1.N/C(=N\O)c1ccc(F)c(C(F)(F)F)c1.[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C21H18F2N4O.C13H13FN2O2.C8H6F4N2O.B11.B9.B7/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;14-11-3-5-16(6-4-11)12-2-1-9(13(17)18)7-10(12)8-15;9-6-2-1-4(7(13)14-15)3-5(6)8(10,11)12;1-7-10(6)11(8(2)3)9(4)5;1-6-9(7(2)3)8(4)5;1-5-7(4)6(2)3/h2-5,10-11,17H,6-9H2,1H3;1-2,7,11H,3-6H2,(H,17,18);1-3,15H,(H2,13,14);;;
InChIKeyRBBJORLUVSQODB-UHFFFAOYSA-N
XLogP-1.49
TPSA188.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001142.72
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172975787?
The IUPAC name of CID 172975787 (CID 172975787) is not available.
What is the SMILES notation for CID 172975787?
The canonical SMILES for CID 172975787 is Cc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.N#Cc1cc(C(=O)O)ccc1N1CCC(F)CC1.N/C(=N\O)c1ccc(F)c(C(F)(F)F)c1.[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B].
What is the InChIKey of CID 172975787?
The InChIKey is RBBJORLUVSQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O.C13H13FN2O2.C8H6F4N2O.B11.B9.B7/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;14-11-3-5-16(6-4-11)12-2-1-9(13(17)18)7-10(12)8-15;9-6-2-1-4(7(13)14-15)3-5(6)8(10,11)12;1-7-10(6)11(8(2)3)9(4)5;1-6-9(7(2)3)8(4)5;1-5-7(4)6(2)3/h2-5,10-11,17H,6-9H2,1H3;1-2,7,11H,3-6H2,(H,17,18);1-3,15H,(H2,13,14);;;.
What are the key properties of CID 172975787?
CID 172975787 has a molecular weight of 1142.72 g/mol, XLogP of -1.49, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172975787 is sourced from PubChem (CID 172975787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).