CID 158142416

C108H94BBrF4IN22O10 — CID 158142416

IUPAC—
SMILESCOC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1.Cn1ccc(N)n1
InChIInChI=1S/C33H28FN5O2.C23H21BN3O4.C19H14BrFN4O2.C19H16FN5O2.C10H8FIN2.C4H7N3/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)21)15-6-13-14(19(26)27-2)8-22-18(20)17(13)24-15;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-2-4(5)6-7/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3;2-3H,1H3,(H2,5,6)
InChIKeyUADBGGHMZUNSEM-UHFFFAOYSA-N
MW2153.70 g/mol
LogP20.51
Rot. Bonds23

About CID 158142416

CID 158142416 (PubChem CID 158142416) has the molecular formula C108H94BBrF4IN22O10 and a molecular weight of 2153.70 g/mol.

Molecular Properties

Compound NameCID 158142416
PubChem CID158142416
Molecular FormulaC108H94BBrF4IN22O10
Molecular Weight2153.70 g/mol
Exact Mass2151.58
IUPAC Name—
SMILESCOC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1.Cn1ccc(N)n1
InChIInChI=1S/C33H28FN5O2.C23H21BN3O4.C19H14BrFN4O2.C19H16FN5O2.C10H8FIN2.C4H7N3/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)21)15-6-13-14(19(26)27-2)8-22-18(20)17(13)24-15;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-2-4(5)6-7/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3;2-3H,1H3,(H2,5,6)
InChIKeyUADBGGHMZUNSEM-UHFFFAOYSA-N
XLogP20.51
TPSA397.00 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.70
LogP ≤ 520.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158142416?
The IUPAC name of CID 158142416 (CID 158142416) is not available.
What is the SMILES notation for CID 158142416?
The canonical SMILES for CID 158142416 is COC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1.Cn1ccc(N)n1.
What is the InChIKey of CID 158142416?
The InChIKey is UADBGGHMZUNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2.C23H21BN3O4.C19H14BrFN4O2.C19H16FN5O2.C10H8FIN2.C4H7N3/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)21)15-6-13-14(19(26)27-2)8-22-18(20)17(13)24-15;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-2-4(5)6-7/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3;2-3H,1H3,(H2,5,6).
What are the key properties of CID 158142416?
CID 158142416 has a molecular weight of 2153.70 g/mol, XLogP of 20.51, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142416 is sourced from PubChem (CID 158142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).