CID 159133328

C114H119BBrClF2N16O15S10 — CID 159133328

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccc(C#N)c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccc(C#N)c4)ccc32)n1.Cl.N#Cc1cccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)c1.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C32H30FN5O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C14H19FN2O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-20-4-2-7-25(36-20)16-30(39)29-11-9-24(33)12-13-38(29)31(40)19-37-18-27(32(35)41)26-15-23(8-10-28(26)37)22-6-3-5-21(14-22)17-34;1-22(2,3)28-20(26)13-25-12-18(21(24)27)17-10-16(7-8-19(17)25)15-6-4-5-14(9-15)11-23;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;19-8-11-2-1-3-12(6-11)13-4-5-16-14(7-13)15(18(20)24)9-21(16)10-17(22)23;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h2-8,10,14-15,18,24,29H,9,11-13,16,19H2,1H3,(H2,35,41);4-10,12H,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);1-7,9H,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;1-4H;1H;;;;1H2/t24?,29-;;;;11?,13-;;;;;;/m0...0....../s1
InChIKeyFFGFEHNLXJGSQZ-CRADPNOPSA-N
MW2438.14 g/mol
LogP17.69
Rot. Bonds22

About CID 159133328

CID 159133328 (PubChem CID 159133328) has the molecular formula C114H119BBrClF2N16O15S10 and a molecular weight of 2438.14 g/mol.

Molecular Properties

Compound NameCID 159133328
PubChem CID159133328
Molecular FormulaC114H119BBrClF2N16O15S10
Molecular Weight2438.14 g/mol
Exact Mass2434.52
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccc(C#N)c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccc(C#N)c4)ccc32)n1.Cl.N#Cc1cccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)c1.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C32H30FN5O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C14H19FN2O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-20-4-2-7-25(36-20)16-30(39)29-11-9-24(33)12-13-38(29)31(40)19-37-18-27(32(35)41)26-15-23(8-10-28(26)37)22-6-3-5-21(14-22)17-34;1-22(2,3)28-20(26)13-25-12-18(21(24)27)17-10-16(7-8-19(17)25)15-6-4-5-14(9-15)11-23;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;19-8-11-2-1-3-12(6-11)13-4-5-16-14(7-13)15(18(20)24)9-21(16)10-17(22)23;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h2-8,10,14-15,18,24,29H,9,11-13,16,19H2,1H3,(H2,35,41);4-10,12H,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);1-7,9H,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;1-4H;1H;;;;1H2/t24?,29-;;;;11?,13-;;;;;;/m0...0....../s1
InChIKeyFFGFEHNLXJGSQZ-CRADPNOPSA-N
XLogP17.69
TPSA487.86 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002438.14
LogP ≤ 517.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

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 159133328?
The IUPAC name of CID 159133328 (CID 159133328) is not available.
What is the SMILES notation for CID 159133328?
The canonical SMILES for CID 159133328 is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3cccc(C#N)c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cccc(C#N)c4)ccc32)n1.Cl.N#Cc1cccc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)c1.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159133328?
The InChIKey is FFGFEHNLXJGSQZ-CRADPNOPSA-N. The full InChI is InChI=1S/C32H30FN5O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C14H19FN2O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-20-4-2-7-25(36-20)16-30(39)29-11-9-24(33)12-13-38(29)31(40)19-37-18-27(32(35)41)26-15-23(8-10-28(26)37)22-6-3-5-21(14-22)17-34;1-22(2,3)28-20(26)13-25-12-18(21(24)27)17-10-16(7-8-19(17)25)15-6-4-5-14(9-15)11-23;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;19-8-11-2-1-3-12(6-11)13-4-5-16-14(7-13)15(18(20)24)9-21(16)10-17(22)23;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h2-8,10,14-15,18,24,29H,9,11-13,16,19H2,1H3,(H2,35,41);4-10,12H,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);1-7,9H,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;1-4H;1H;;;;1H2/t24?,29-;;;;11?,13-;;;;;;/m0...0....../s1.
What are the key properties of CID 159133328?
CID 159133328 has a molecular weight of 2438.14 g/mol, XLogP of 17.69, 22 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159133328 is sourced from PubChem (CID 159133328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).