CID 159481035

C110H109Br5FN23O14S21 — CID 159481035

IUPAC—
SMILESC=C(C)C.CC(=O)Cn1nc(Br)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)Cn1nc(C(C)=O)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)c1nn(CC(=O)O)c2ccc(-c3nc4ccccc4[nH]3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(Br)c2cc(C=O)ccc21.Nc1ccccc1N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.O=Cc1ccc2[nH]ncc2c1.O=Cc1ccc2n[nH]c(Br)c2c1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C19H16N4O2.C18H14N4O3.C17H13BrN4O.C14H15BrN2O3.C10H11BrFN3O.C8H5BrN2O.C8H6N2O.C6H11BrO2.C6H8N2.C4H8.S6.S5.S4.S3.S2.H2S/c1-11(24)10-23-17-8-7-13(9-14(17)18(22-23)12(2)25)19-20-15-5-3-4-6-16(15)21-19;1-10(23)17-12-8-11(6-7-15(12)22(21-17)9-16(24)25)18-19-13-4-2-3-5-14(13)20-18;1-10(23)9-22-15-7-6-11(8-12(15)16(18)21-22)17-19-13-4-2-3-5-14(13)20-17;1-14(2,3)20-12(19)7-17-11-5-4-9(8-18)6-10(11)13(15)16-17;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;9-8-6-3-5(4-12)1-2-7(6)10-11-8;11-5-6-1-2-8-7(3-6)4-9-10-8;1-6(2,3)9-5(8)4-7;7-5-3-1-2-4-6(5)8;1-4(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9H,10H2,1-2H3,(H,20,21);2-8H,9H2,1H3,(H,19,20)(H,24,25);2-8H,9H2,1H3,(H,19,20);4-6,8H,7H2,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,(H,10,11);1-5H,(H,9,10);4H2,1-3H3;1-4H,7-8H2;1H2,2-3H3;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;;/m....1.........../s1
InChIKeyLWZUGEOJIPIYBS-RNBGZHIXSA-N
MW3069.15 g/mol
LogP22.34
Rot. Bonds19

About CID 159481035

CID 159481035 (PubChem CID 159481035) has the molecular formula C110H109Br5FN23O14S21 and a molecular weight of 3069.15 g/mol.

Molecular Properties

Compound NameCID 159481035
PubChem CID159481035
Molecular FormulaC110H109Br5FN23O14S21
Molecular Weight3069.15 g/mol
Exact Mass3060.86
IUPAC Name—
SMILESC=C(C)C.CC(=O)Cn1nc(Br)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)Cn1nc(C(C)=O)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)c1nn(CC(=O)O)c2ccc(-c3nc4ccccc4[nH]3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(Br)c2cc(C=O)ccc21.Nc1ccccc1N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.O=Cc1ccc2[nH]ncc2c1.O=Cc1ccc2n[nH]c(Br)c2c1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C19H16N4O2.C18H14N4O3.C17H13BrN4O.C14H15BrN2O3.C10H11BrFN3O.C8H5BrN2O.C8H6N2O.C6H11BrO2.C6H8N2.C4H8.S6.S5.S4.S3.S2.H2S/c1-11(24)10-23-17-8-7-13(9-14(17)18(22-23)12(2)25)19-20-15-5-3-4-6-16(15)21-19;1-10(23)17-12-8-11(6-7-15(12)22(21-17)9-16(24)25)18-19-13-4-2-3-5-14(13)20-18;1-10(23)9-22-15-7-6-11(8-12(15)16(18)21-22)17-19-13-4-2-3-5-14(13)20-17;1-14(2,3)20-12(19)7-17-11-5-4-9(8-18)6-10(11)13(15)16-17;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;9-8-6-3-5(4-12)1-2-7(6)10-11-8;11-5-6-1-2-8-7(3-6)4-9-10-8;1-6(2,3)9-5(8)4-7;7-5-3-1-2-4-6(5)8;1-4(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9H,10H2,1-2H3,(H,20,21);2-8H,9H2,1H3,(H,19,20)(H,24,25);2-8H,9H2,1H3,(H,19,20);4-6,8H,7H2,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,(H,10,11);1-5H,(H,9,10);4H2,1-3H3;1-4H,7-8H2;1H2,2-3H3;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;;/m....1.........../s1
InChIKeyLWZUGEOJIPIYBS-RNBGZHIXSA-N
XLogP22.34
TPSA530.13 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds19
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003069.15
LogP ≤ 522.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159481035?
The IUPAC name of CID 159481035 (CID 159481035) is not available.
What is the SMILES notation for CID 159481035?
The canonical SMILES for CID 159481035 is C=C(C)C.CC(=O)Cn1nc(Br)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)Cn1nc(C(C)=O)c2cc(-c3nc4ccccc4[nH]3)ccc21.CC(=O)c1nn(CC(=O)O)c2ccc(-c3nc4ccccc4[nH]3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(Br)c2cc(C=O)ccc21.Nc1ccccc1N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.O=Cc1ccc2[nH]ncc2c1.O=Cc1ccc2n[nH]c(Br)c2c1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.
What is the InChIKey of CID 159481035?
The InChIKey is LWZUGEOJIPIYBS-RNBGZHIXSA-N. The full InChI is InChI=1S/C19H16N4O2.C18H14N4O3.C17H13BrN4O.C14H15BrN2O3.C10H11BrFN3O.C8H5BrN2O.C8H6N2O.C6H11BrO2.C6H8N2.C4H8.S6.S5.S4.S3.S2.H2S/c1-11(24)10-23-17-8-7-13(9-14(17)18(22-23)12(2)25)19-20-15-5-3-4-6-16(15)21-19;1-10(23)17-12-8-11(6-7-15(12)22(21-17)9-16(24)25)18-19-13-4-2-3-5-14(13)20-18;1-10(23)9-22-15-7-6-11(8-12(15)16(18)21-22)17-19-13-4-2-3-5-14(13)20-17;1-14(2,3)20-12(19)7-17-11-5-4-9(8-18)6-10(11)13(15)16-17;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;9-8-6-3-5(4-12)1-2-7(6)10-11-8;11-5-6-1-2-8-7(3-6)4-9-10-8;1-6(2,3)9-5(8)4-7;7-5-3-1-2-4-6(5)8;1-4(2)3;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-9H,10H2,1-2H3,(H,20,21);2-8H,9H2,1H3,(H,19,20)(H,24,25);2-8H,9H2,1H3,(H,19,20);4-6,8H,7H2,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,(H,10,11);1-5H,(H,9,10);4H2,1-3H3;1-4H,7-8H2;1H2,2-3H3;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;;/m....1.........../s1.
What are the key properties of CID 159481035?
CID 159481035 has a molecular weight of 3069.15 g/mol, XLogP of 22.34, 19 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159481035 is sourced from PubChem (CID 159481035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).