CID 161317642

C81H100B4Br2N11O16 — CID 161317642

IUPAC—
SMILESBrc1ccccn1.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H25BN2O4.C17H17BN3O4.C17H17N3O2.C12H24B2O4.C12H13BrN2O2.C5H4BrN/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-17(2,3)24-16(22)21-14(25-18-23)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13;1-17(2,3)22-16(21)20-11-8-13-12(7-10-19-15(13)20)14-6-4-5-9-18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;6-5-3-1-2-4-7-5/h8-11H,1-7H3;4-10,23H,1-3H3;4-11H,1-3H3;1-8H3;4-7H,1-3H3;1-4H
InChIKeyLZSPSBMUNPUKFT-UHFFFAOYSA-N
MW1686.81 g/mol
LogP17.46
Rot. Bonds6

About CID 161317642

CID 161317642 (PubChem CID 161317642) has the molecular formula C81H100B4Br2N11O16 and a molecular weight of 1686.81 g/mol.

Molecular Properties

Compound NameCID 161317642
PubChem CID161317642
Molecular FormulaC81H100B4Br2N11O16
Molecular Weight1686.81 g/mol
Exact Mass1684.61
IUPAC Name—
SMILESBrc1ccccn1.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C18H25BN2O4.C17H17BN3O4.C17H17N3O2.C12H24B2O4.C12H13BrN2O2.C5H4BrN/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-17(2,3)24-16(22)21-14(25-18-23)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13;1-17(2,3)22-16(21)20-11-8-13-12(7-10-19-15(13)20)14-6-4-5-9-18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;6-5-3-1-2-4-7-5/h8-11H,1-7H3;4-10,23H,1-3H3;4-11H,1-3H3;1-8H3;4-7H,1-3H3;1-4H
InChIKeyLZSPSBMUNPUKFT-UHFFFAOYSA-N
XLogP17.46
TPSA299.99 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.81
LogP ≤ 517.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161317642?
The IUPAC name of CID 161317642 (CID 161317642) is not available.
What is the SMILES notation for CID 161317642?
The canonical SMILES for CID 161317642 is Brc1ccccn1.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccccn3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of CID 161317642?
The InChIKey is LZSPSBMUNPUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4.C17H17BN3O4.C17H17N3O2.C12H24B2O4.C12H13BrN2O2.C5H4BrN/c1-16(2,3)23-15(22)21-11-9-12-13(8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-17(2,3)24-16(22)21-14(25-18-23)10-12-11(7-9-20-15(12)21)13-6-4-5-8-19-13;1-17(2,3)22-16(21)20-11-8-13-12(7-10-19-15(13)20)14-6-4-5-9-18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;6-5-3-1-2-4-7-5/h8-11H,1-7H3;4-10,23H,1-3H3;4-11H,1-3H3;1-8H3;4-7H,1-3H3;1-4H.
What are the key properties of CID 161317642?
CID 161317642 has a molecular weight of 1686.81 g/mol, XLogP of 17.46, 6 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161317642 is sourced from PubChem (CID 161317642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).