CID 159600543

C48H38BF6N12O2 — CID 159600543

IUPAC—
SMILESCc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Nc1ccc(C(F)(F)F)cc1N.[B]
InChIInChI=1S/C24H17F3N6.C17H14N4O2.C7H7F3N2.B/c1-14-4-5-15(22-30-19-7-6-17(24(25,26)27)12-21(19)31-22)11-20(14)33-23-29-10-8-18(32-23)16-3-2-9-28-13-16;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;8-7(9,10)4-1-2-5(11)6(12)3-4;/h2-13H,1H3,(H,30,31)(H,29,32,33);2-10H,1H3,(H,22,23)(H,19,20,21);1-3H,11-12H2;
InChIKeySSAGRNFIDPGHDQ-UHFFFAOYSA-N
MW939.71 g/mol
LogP10.93
Rot. Bonds8

About CID 159600543

CID 159600543 (PubChem CID 159600543) has the molecular formula C48H38BF6N12O2 and a molecular weight of 939.71 g/mol.

Molecular Properties

Compound NameCID 159600543
PubChem CID159600543
Molecular FormulaC48H38BF6N12O2
Molecular Weight939.71 g/mol
Exact Mass939.32
IUPAC Name—
SMILESCc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Nc1ccc(C(F)(F)F)cc1N.[B]
InChIInChI=1S/C24H17F3N6.C17H14N4O2.C7H7F3N2.B/c1-14-4-5-15(22-30-19-7-6-17(24(25,26)27)12-21(19)31-22)11-20(14)33-23-29-10-8-18(32-23)16-3-2-9-28-13-16;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;8-7(9,10)4-1-2-5(11)6(12)3-4;/h2-13H,1H3,(H,30,31)(H,29,32,33);2-10H,1H3,(H,22,23)(H,19,20,21);1-3H,11-12H2;
InChIKeySSAGRNFIDPGHDQ-UHFFFAOYSA-N
XLogP10.93
TPSA219.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.71
LogP ≤ 510.93
H-Bond Donors ≤ 56
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 159600543?
The IUPAC name of CID 159600543 (CID 159600543) is not available.
What is the SMILES notation for CID 159600543?
The canonical SMILES for CID 159600543 is Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Nc1ccc(C(F)(F)F)cc1N.[B].
What is the InChIKey of CID 159600543?
The InChIKey is SSAGRNFIDPGHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6.C17H14N4O2.C7H7F3N2.B/c1-14-4-5-15(22-30-19-7-6-17(24(25,26)27)12-21(19)31-22)11-20(14)33-23-29-10-8-18(32-23)16-3-2-9-28-13-16;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;8-7(9,10)4-1-2-5(11)6(12)3-4;/h2-13H,1H3,(H,30,31)(H,29,32,33);2-10H,1H3,(H,22,23)(H,19,20,21);1-3H,11-12H2;.
What are the key properties of CID 159600543?
CID 159600543 has a molecular weight of 939.71 g/mol, XLogP of 10.93, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159600543 is sourced from PubChem (CID 159600543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).