CID 158652859

C191H156B4Br2F5N26O6 — CID 158652859

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC.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.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.C2H6.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*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)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;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;1-2;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;1-2H3;
InChIKeyRSKYCAIUKUJUSX-UHFFFAOYSA-N
MW3209.57 g/mol
LogP42.78
Rot. Bonds22

About CID 158652859

CID 158652859 (PubChem CID 158652859) has the molecular formula C191H156B4Br2F5N26O6 and a molecular weight of 3209.57 g/mol.

Molecular Properties

Compound NameCID 158652859
PubChem CID158652859
Molecular FormulaC191H156B4Br2F5N26O6
Molecular Weight3209.57 g/mol
Exact Mass3206.14
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC.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.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1
InChIInChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.C2H6.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*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)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;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;1-2;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;1-2H3;
InChIKeyRSKYCAIUKUJUSX-UHFFFAOYSA-N
XLogP42.78
TPSA367.38 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003209.57
LogP ≤ 542.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

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 158652859?
The IUPAC name of CID 158652859 (CID 158652859) is not available.
What is the SMILES notation for CID 158652859?
The canonical SMILES for CID 158652859 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC.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.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c(n2)[nH]c2ccncc23)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.Fc1ccnc(Br)c1.[B].c1cnc2[nH]c3ccncc3c2c1.
What is the InChIKey of CID 158652859?
The InChIKey is RSKYCAIUKUJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.2C34H23FN4.C29H20BrN3.2C15H9FN4.C12H24B2O4.C10H7N3.C5H3BrFN.C2H6.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*35-27-18-21-37-31(22-27)30-17-16-28-29-23-36-20-19-32(29)39(33(28)38-30)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;2*16-9-3-6-18-14(7-9)13-2-1-10-11-8-17-5-4-12(11)19-15(10)20-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;6-5-3-4(7)1-2-8-5;1-2;/h5-24H,1-4H3;2*1-23H;1-20H;2*1-8H,(H,19,20);1-8H3;1-6H,(H,12,13);1-3H;1-2H3;.
What are the key properties of CID 158652859?
CID 158652859 has a molecular weight of 3209.57 g/mol, XLogP of 42.78, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158652859 is sourced from PubChem (CID 158652859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).