CID 159923752

C130H111B4Br2F3N15O6 — CID 159923752

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1cccnc1-c1ccc2c(n1)[nH]c1ccncc12.Fc1cccnc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Fc1cccnc1Br.[B]
InChIInChI=1S/C35H32BN3O2.C34H23FN4.C29H20BrN3.C15H9FN4.C12H24B2O4.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;35-29-17-10-21-37-32(29)30-19-18-27-28-23-36-22-20-31(28)39(33(27)38-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;16-11-2-1-6-18-14(11)13-4-3-9-10-8-17-7-5-12(10)19-15(9)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-4(7)2-1-3-8-5;/h5-24H,1-4H3;1-23H;1-20H;1-8H,(H,19,20);1-8H3;1-3H;
InChIKeyLBVCETAIKPDFOY-UHFFFAOYSA-N
MW2239.47 g/mol
LogP28.70
Rot. Bonds16

About CID 159923752

CID 159923752 (PubChem CID 159923752) has the molecular formula C130H111B4Br2F3N15O6 and a molecular weight of 2239.47 g/mol.

Molecular Properties

Compound NameCID 159923752
PubChem CID159923752
Molecular FormulaC130H111B4Br2F3N15O6
Molecular Weight2239.47 g/mol
Exact Mass2236.75
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1cccnc1-c1ccc2c(n1)[nH]c1ccncc12.Fc1cccnc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Fc1cccnc1Br.[B]
InChIInChI=1S/C35H32BN3O2.C34H23FN4.C29H20BrN3.C15H9FN4.C12H24B2O4.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;35-29-17-10-21-37-32(29)30-19-18-27-28-23-36-22-20-31(28)39(33(27)38-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;16-11-2-1-6-18-14(11)13-4-3-9-10-8-17-7-5-12(10)19-15(9)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-4(7)2-1-3-8-5;/h5-24H,1-4H3;1-23H;1-20H;1-8H,(H,19,20);1-8H3;1-3H;
InChIKeyLBVCETAIKPDFOY-UHFFFAOYSA-N
XLogP28.70
TPSA227.75 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.47
LogP ≤ 528.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159923752?
The IUPAC name of CID 159923752 (CID 159923752) is not available.
What is the SMILES notation for CID 159923752?
The canonical SMILES for CID 159923752 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.Fc1cccnc1-c1ccc2c(n1)[nH]c1ccncc12.Fc1cccnc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Fc1cccnc1Br.[B].
What is the InChIKey of CID 159923752?
The InChIKey is LBVCETAIKPDFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.C34H23FN4.C29H20BrN3.C15H9FN4.C12H24B2O4.C5H3BrFN.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;35-29-17-10-21-37-32(29)30-19-18-27-28-23-36-22-20-31(28)39(33(27)38-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;16-11-2-1-6-18-14(11)13-4-3-9-10-8-17-7-5-12(10)19-15(9)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-4(7)2-1-3-8-5;/h5-24H,1-4H3;1-23H;1-20H;1-8H,(H,19,20);1-8H3;1-3H;.
What are the key properties of CID 159923752?
CID 159923752 has a molecular weight of 2239.47 g/mol, XLogP of 28.70, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159923752 is sourced from PubChem (CID 159923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).