CID 159553842

C94H107BBr3ClF2N30O15S15 — CID 159553842

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)O)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)OC(C)(C)C)nc3C(N)=O)ccc2n1.CNc1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C25H23BrFN9O3.C19H22N6O3.C15H20BN3O2.C15H14N6O3.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20;1-19(2,3)28-15(26)10-25-9-13(16(24-25)17(20)27)11-5-6-14-12(7-11)8-22-18(21-4)23-14;1-14(2)15(3,4)21-16(20-14)11-6-7-12-10(8-11)9-18-13(17-5)19-12;1-17-15-18-5-9-4-8(2-3-11(9)19-15)10-6-21(7-12(22)23)20-13(10)14(16)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39);5-9H,10H2,1-4H3,(H2,20,27)(H,21,22,23);6-9H,1-5H3,(H,17,18,19);2-6H,7H2,1H3,(H2,16,24)(H,22,23)(H,17,18,19);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,18+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyKZXSMBGKGDIWAW-IQHLAOCZSA-N
MW2702.06 g/mol
LogP10.10
Rot. Bonds24

About CID 159553842

CID 159553842 (PubChem CID 159553842) has the molecular formula C94H107BBr3ClF2N30O15S15 and a molecular weight of 2702.06 g/mol.

Molecular Properties

Compound NameCID 159553842
PubChem CID159553842
Molecular FormulaC94H107BBr3ClF2N30O15S15
Molecular Weight2702.06 g/mol
Exact Mass2696.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)O)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)OC(C)(C)C)nc3C(N)=O)ccc2n1.CNc1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C25H23BrFN9O3.C19H22N6O3.C15H20BN3O2.C15H14N6O3.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20;1-19(2,3)28-15(26)10-25-9-13(16(24-25)17(20)27)11-5-6-14-12(7-11)8-22-18(21-4)23-14;1-14(2)15(3,4)21-16(20-14)11-6-7-12-10(8-11)9-18-13(17-5)19-12;1-17-15-18-5-9-4-8(2-3-11(9)19-15)10-6-21(7-12(22)23)20-13(10)14(16)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39);5-9H,10H2,1-4H3,(H2,20,27)(H,21,22,23);6-9H,1-5H3,(H,17,18,19);2-6H,7H2,1H3,(H2,16,24)(H,22,23)(H,17,18,19);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,18+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyKZXSMBGKGDIWAW-IQHLAOCZSA-N
XLogP10.10
TPSA619.56 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds24
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002702.06
LogP ≤ 510.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze CID 159553842 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159553842?
The IUPAC name of CID 159553842 (CID 159553842) is not available.
What is the SMILES notation for CID 159553842?
The canonical SMILES for CID 159553842 is CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CNc1ncc2cc(-c3cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)O)nc3C(N)=O)ccc2n1.CNc1ncc2cc(-c3cn(CC(=O)OC(C)(C)C)nc3C(N)=O)ccc2n1.CNc1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 159553842?
The InChIKey is KZXSMBGKGDIWAW-IQHLAOCZSA-N. The full InChI is InChI=1S/C25H23BrFN9O3.C19H22N6O3.C15H20BN3O2.C15H14N6O3.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-29-25-30-9-14-7-13(5-6-17(14)31-25)16-11-35(34-22(16)23(28)38)12-21(37)36-10-15(27)8-18(36)24(39)33-20-4-2-3-19(26)32-20;1-19(2,3)28-15(26)10-25-9-13(16(24-25)17(20)27)11-5-6-14-12(7-11)8-22-18(21-4)23-14;1-14(2)15(3,4)21-16(20-14)11-6-7-12-10(8-11)9-18-13(17-5)19-12;1-17-15-18-5-9-4-8(2-3-11(9)19-15)10-6-21(7-12(22)23)20-13(10)14(16)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9,11,15,18H,8,10,12H2,1H3,(H2,28,38)(H,29,30,31)(H,32,33,39);5-9H,10H2,1-4H3,(H2,20,27)(H,21,22,23);6-9H,1-5H3,(H,17,18,19);2-6H,7H2,1H3,(H2,16,24)(H,22,23)(H,17,18,19);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,18+;;;;6-,7+;;;;;;;/m1...1......./s1.
What are the key properties of CID 159553842?
CID 159553842 has a molecular weight of 2702.06 g/mol, XLogP of 10.10, 24 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159553842 is sourced from PubChem (CID 159553842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).