CID 159389762

C120H100BBr3F15N14O13 — CID 159389762

IUPAC—
SMILESCCC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.FC1(F)CNC1.O=C(O)c1ccc(Br)c(F)c1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1
InChIInChI=1S/C34H29F3N4O2.C33H27F3N4O3.C23H21BN3O4.2C10H7BrF3NO.C7H4BrFO2.C3H5F2N/c1-2-30(42)27-17-38-32(40(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23)31-26(27)16-29(39-31)25-14-13-24(15-28(25)35)33(43)41-20-34(36,37)21-41;1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40;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;2*11-7-2-1-6(3-8(7)12)9(16)15-4-10(13,14)5-15;8-5-2-1-4(7(10)11)3-6(5)9;4-3(5)1-6-2-3/h3-17,39H,2,18-21H2,1H3;2-16,38H,17-20H2,1H3;2-13,26,29H,14-15H2,1H3;2*1-3H,4-5H2;1-3H,(H,10,11);6H,1-2H2
InChIKeyAJLQADOSYNLWKP-UHFFFAOYSA-N
MW2481.70 g/mol
LogP25.04
Rot. Bonds28

About CID 159389762

CID 159389762 (PubChem CID 159389762) has the molecular formula C120H100BBr3F15N14O13 and a molecular weight of 2481.70 g/mol.

Molecular Properties

Compound NameCID 159389762
PubChem CID159389762
Molecular FormulaC120H100BBr3F15N14O13
Molecular Weight2481.70 g/mol
Exact Mass2477.50
IUPAC Name—
SMILESCCC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.FC1(F)CNC1.O=C(O)c1ccc(Br)c(F)c1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1
InChIInChI=1S/C34H29F3N4O2.C33H27F3N4O3.C23H21BN3O4.2C10H7BrF3NO.C7H4BrFO2.C3H5F2N/c1-2-30(42)27-17-38-32(40(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23)31-26(27)16-29(39-31)25-14-13-24(15-28(25)35)33(43)41-20-34(36,37)21-41;1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40;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;2*11-7-2-1-6(3-8(7)12)9(16)15-4-10(13,14)5-15;8-5-2-1-4(7(10)11)3-6(5)9;4-3(5)1-6-2-3/h3-17,39H,2,18-21H2,1H3;2-16,38H,17-20H2,1H3;2-13,26,29H,14-15H2,1H3;2*1-3H,4-5H2;1-3H,(H,10,11);6H,1-2H2
InChIKeyAJLQADOSYNLWKP-UHFFFAOYSA-N
XLogP25.04
TPSA325.46 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002481.70
LogP ≤ 525.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159389762?
The IUPAC name of CID 159389762 (CID 159389762) is not available.
What is the SMILES notation for CID 159389762?
The canonical SMILES for CID 159389762 is CCC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.FC1(F)CNC1.O=C(O)c1ccc(Br)c(F)c1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1.O=C(c1ccc(Br)c(F)c1)N1CC(F)(F)C1.
What is the InChIKey of CID 159389762?
The InChIKey is AJLQADOSYNLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O2.C33H27F3N4O3.C23H21BN3O4.2C10H7BrF3NO.C7H4BrFO2.C3H5F2N/c1-2-30(42)27-17-38-32(40(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23)31-26(27)16-29(39-31)25-14-13-24(15-28(25)35)33(43)41-20-34(36,37)21-41;1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40;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;2*11-7-2-1-6(3-8(7)12)9(16)15-4-10(13,14)5-15;8-5-2-1-4(7(10)11)3-6(5)9;4-3(5)1-6-2-3/h3-17,39H,2,18-21H2,1H3;2-16,38H,17-20H2,1H3;2-13,26,29H,14-15H2,1H3;2*1-3H,4-5H2;1-3H,(H,10,11);6H,1-2H2.
What are the key properties of CID 159389762?
CID 159389762 has a molecular weight of 2481.70 g/mol, XLogP of 25.04, 28 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159389762 is sourced from PubChem (CID 159389762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).