CID 160814943

C98H106B2Cl9F15N14O15S2 — CID 160814943

IUPAC—
SMILESCC(C)CCN.CC(C)CCNC(=O)c1ccc(Cl)nc1.CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)c1ccc(Cl)nc1.O=C(O)c1ccccc1C(F)(F)F.O=C(c1ccccc1C(F)(F)F)N1CCNCC1.O=S(Cl)Cl.O=S(Cl)Cl.[B]C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.[B]C(=O)N1CCNCC1
InChIInChI=1S/C24H28F3N3O2.C13H12BF3N2O2.C12H13F3N2O.C11H15ClN2O.C8H4ClF3O.C8H5F3O2.C6H3Cl2NO.C6H4ClNO2.C5H9BN2O.C5H13N.2Cl2OS/c1-17(2)11-12-28-22(31)18-7-9-19(10-8-18)29-13-15-30(16-14-29)23(32)20-5-3-4-6-21(20)24(25,26)27;14-12(21)19-7-5-18(6-8-19)11(20)9-3-1-2-4-10(9)13(15,16)17;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;1-8(2)5-6-13-11(15)9-3-4-10(12)14-7-9;9-7(13)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)6-4-2-1-3-5(6)7(12)13;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;6-5(9)8-3-1-7-2-4-8;1-5(2)3-4-6;2*1-4(2)3/h3-10,17H,11-16H2,1-2H3,(H,28,31);1-4H,5-8H2;1-4,16H,5-8H2;3-4,7-8H,5-6H2,1-2H3,(H,13,15);1-4H;1-4H,(H,12,13);1-3H;1-3H,(H,9,10);7H,1-4H2;5H,3-4,6H2,1-2H3;;
InChIKeyCQJITHQDRQNFHH-UHFFFAOYSA-N
MW2409.81 g/mol
LogP21.75
Rot. Bonds18

About CID 160814943

CID 160814943 (PubChem CID 160814943) has the molecular formula C98H106B2Cl9F15N14O15S2 and a molecular weight of 2409.81 g/mol.

Molecular Properties

Compound NameCID 160814943
PubChem CID160814943
Molecular FormulaC98H106B2Cl9F15N14O15S2
Molecular Weight2409.81 g/mol
Exact Mass2404.45
IUPAC Name—
SMILESCC(C)CCN.CC(C)CCNC(=O)c1ccc(Cl)nc1.CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)c1ccc(Cl)nc1.O=C(O)c1ccccc1C(F)(F)F.O=C(c1ccccc1C(F)(F)F)N1CCNCC1.O=S(Cl)Cl.O=S(Cl)Cl.[B]C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.[B]C(=O)N1CCNCC1
InChIInChI=1S/C24H28F3N3O2.C13H12BF3N2O2.C12H13F3N2O.C11H15ClN2O.C8H4ClF3O.C8H5F3O2.C6H3Cl2NO.C6H4ClNO2.C5H9BN2O.C5H13N.2Cl2OS/c1-17(2)11-12-28-22(31)18-7-9-19(10-8-18)29-13-15-30(16-14-29)23(32)20-5-3-4-6-21(20)24(25,26)27;14-12(21)19-7-5-18(6-8-19)11(20)9-3-1-2-4-10(9)13(15,16)17;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;1-8(2)5-6-13-11(15)9-3-4-10(12)14-7-9;9-7(13)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)6-4-2-1-3-5(6)7(12)13;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;6-5(9)8-3-1-7-2-4-8;1-5(2)3-4-6;2*1-4(2)3/h3-10,17H,11-16H2,1-2H3,(H,28,31);1-4H,5-8H2;1-4,16H,5-8H2;3-4,7-8H,5-6H2,1-2H3,(H,13,15);1-4H;1-4H,(H,12,13);1-3H;1-3H,(H,9,10);7H,1-4H2;5H,3-4,6H2,1-2H3;;
InChIKeyCQJITHQDRQNFHH-UHFFFAOYSA-N
XLogP21.75
TPSA394.62 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.81
LogP ≤ 521.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160814943?
The IUPAC name of CID 160814943 (CID 160814943) is not available.
What is the SMILES notation for CID 160814943?
The canonical SMILES for CID 160814943 is CC(C)CCN.CC(C)CCNC(=O)c1ccc(Cl)nc1.CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Cl)c1ccccc1C(F)(F)F.O=C(O)c1ccc(Cl)nc1.O=C(O)c1ccccc1C(F)(F)F.O=C(c1ccccc1C(F)(F)F)N1CCNCC1.O=S(Cl)Cl.O=S(Cl)Cl.[B]C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.[B]C(=O)N1CCNCC1.
What is the InChIKey of CID 160814943?
The InChIKey is CQJITHQDRQNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2.C13H12BF3N2O2.C12H13F3N2O.C11H15ClN2O.C8H4ClF3O.C8H5F3O2.C6H3Cl2NO.C6H4ClNO2.C5H9BN2O.C5H13N.2Cl2OS/c1-17(2)11-12-28-22(31)18-7-9-19(10-8-18)29-13-15-30(16-14-29)23(32)20-5-3-4-6-21(20)24(25,26)27;14-12(21)19-7-5-18(6-8-19)11(20)9-3-1-2-4-10(9)13(15,16)17;13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17;1-8(2)5-6-13-11(15)9-3-4-10(12)14-7-9;9-7(13)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)6-4-2-1-3-5(6)7(12)13;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;6-5(9)8-3-1-7-2-4-8;1-5(2)3-4-6;2*1-4(2)3/h3-10,17H,11-16H2,1-2H3,(H,28,31);1-4H,5-8H2;1-4,16H,5-8H2;3-4,7-8H,5-6H2,1-2H3,(H,13,15);1-4H;1-4H,(H,12,13);1-3H;1-3H,(H,9,10);7H,1-4H2;5H,3-4,6H2,1-2H3;;.
What are the key properties of CID 160814943?
CID 160814943 has a molecular weight of 2409.81 g/mol, XLogP of 21.75, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160814943 is sourced from PubChem (CID 160814943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).