CID 159465726

C194H159B4Br2F4N22O6 — CID 159465726

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.C.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.Fc1ccc(-c2ccc3c(n2)[nH]c2ccncc23)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(Br)nc1.[B].c1ccc(C(c2ccccc2)(c2ccccc2)n2c3ccncc3c3cccnc32)cc1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.C29H21N3.C15H9FN4.C12H24B2O4.C5H3BrFN.CH4.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;2*35-27-16-18-30(37-22-27)31-19-17-28-29-23-36-21-20-32(29)39(33(28)38-31)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;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;1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)32-27-18-20-30-21-26(27)25-17-10-19-31-28(25)32;16-9-1-3-13(18-7-9)14-4-2-10-11-8-17-6-5-12(11)19-15(10)20-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-2-1-4(7)3-8-5;;/h5-24H,1-4H3;2*1-23H;1-20H;1-21H;1-8H,(H,19,20);1-8H3;1-3H;1H4;
InChIKeyIOFGBODOEOLHCH-UHFFFAOYSA-N
MW3173.60 g/mol
LogP43.39
Rot. Bonds25

About CID 159465726

CID 159465726 (PubChem CID 159465726) has the molecular formula C194H159B4Br2F4N22O6 and a molecular weight of 3173.60 g/mol.

Molecular Properties

Compound NameCID 159465726
PubChem CID159465726
Molecular FormulaC194H159B4Br2F4N22O6
Molecular Weight3173.60 g/mol
Exact Mass3170.15
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.C.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.Fc1ccc(-c2ccc3c(n2)[nH]c2ccncc23)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(Br)nc1.[B].c1ccc(C(c2ccccc2)(c2ccccc2)n2c3ccncc3c3cccnc32)cc1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.C29H21N3.C15H9FN4.C12H24B2O4.C5H3BrFN.CH4.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;2*35-27-16-18-30(37-22-27)31-19-17-28-29-23-36-21-20-32(29)39(33(28)38-31)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;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;1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)32-27-18-20-30-21-26(27)25-17-10-19-31-28(25)32;16-9-1-3-13(18-7-9)14-4-2-10-11-8-17-6-5-12(11)19-15(10)20-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-2-1-4(7)3-8-5;;/h5-24H,1-4H3;2*1-23H;1-20H;1-21H;1-8H,(H,19,20);1-8H3;1-3H;1H4;
InChIKeyIOFGBODOEOLHCH-UHFFFAOYSA-N
XLogP43.39
TPSA302.06 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003173.60
LogP ≤ 543.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

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 159465726?
The IUPAC name of CID 159465726 (CID 159465726) is not available.
What is the SMILES notation for CID 159465726?
The canonical SMILES for CID 159465726 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.C.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.Fc1ccc(-c2ccc3c(n2)[nH]c2ccncc23)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)nc1.Fc1ccc(Br)nc1.[B].c1ccc(C(c2ccccc2)(c2ccccc2)n2c3ccncc3c3cccnc32)cc1.
What is the InChIKey of CID 159465726?
The InChIKey is IOFGBODOEOLHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.C29H21N3.C15H9FN4.C12H24B2O4.C5H3BrFN.CH4.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;2*35-27-16-18-30(37-22-27)31-19-17-28-29-23-36-21-20-32(29)39(33(28)38-31)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;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;1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)32-27-18-20-30-21-26(27)25-17-10-19-31-28(25)32;16-9-1-3-13(18-7-9)14-4-2-10-11-8-17-6-5-12(11)19-15(10)20-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-2-1-4(7)3-8-5;;/h5-24H,1-4H3;2*1-23H;1-20H;1-21H;1-8H,(H,19,20);1-8H3;1-3H;1H4;.
What are the key properties of CID 159465726?
CID 159465726 has a molecular weight of 3173.60 g/mol, XLogP of 43.39, 25 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159465726 is sourced from PubChem (CID 159465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).