CID 160855776

C77H75Br4FN18O12S10 — CID 160855776

IUPAC—
SMILESCNC(=O)C1=NCc2ccc(Br)cc21.CNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H25BrFN7O3.C16H15N5O3.C15H18BrN3O3.C10H9BrN2O.C9H6BrNO2.S4.S3.S2.H2S/c1-15-31-11-17(12-32-15)16-6-7-21-20(8-16)26(27(39)30-2)34-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)33-19;1-9-18-6-11(7-19-9)10-3-4-13-12(5-10)15(16(24)17-2)20-21(13)8-14(22)23;1-15(2,3)22-12(20)8-19-11-6-5-9(16)7-10(11)13(18-19)14(21)17-4;1-12-10(14)9-8-4-7(11)3-2-6(8)5-13-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,30,39);3-7H,8H2,1-2H3,(H,17,24)(H,22,23);5-7H,8H2,1-4H3,(H,17,21);2-4H,5H2,1H3,(H,12,14);1-3H,4H2,(H,12,13);;;;1H2/t18-,22+;;;;;;;;/m1......../s1
InChIKeySJVHTAIICMWEOY-CUFYVSMESA-N
MW2103.84 g/mol
LogP10.24
Rot. Bonds16

About CID 160855776

CID 160855776 (PubChem CID 160855776) has the molecular formula C77H75Br4FN18O12S10 and a molecular weight of 2103.84 g/mol.

Molecular Properties

Compound NameCID 160855776
PubChem CID160855776
Molecular FormulaC77H75Br4FN18O12S10
Molecular Weight2103.84 g/mol
Exact Mass2097.97
IUPAC Name—
SMILESCNC(=O)C1=NCc2ccc(Br)cc21.CNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H25BrFN7O3.C16H15N5O3.C15H18BrN3O3.C10H9BrN2O.C9H6BrNO2.S4.S3.S2.H2S/c1-15-31-11-17(12-32-15)16-6-7-21-20(8-16)26(27(39)30-2)34-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)33-19;1-9-18-6-11(7-19-9)10-3-4-13-12(5-10)15(16(24)17-2)20-21(13)8-14(22)23;1-15(2,3)22-12(20)8-19-11-6-5-9(16)7-10(11)13(18-19)14(21)17-4;1-12-10(14)9-8-4-7(11)3-2-6(8)5-13-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,30,39);3-7H,8H2,1-2H3,(H,17,24)(H,22,23);5-7H,8H2,1-4H3,(H,17,21);2-4H,5H2,1H3,(H,12,14);1-3H,4H2,(H,12,13);;;;1H2/t18-,22+;;;;;;;;/m1......../s1
InChIKeySJVHTAIICMWEOY-CUFYVSMESA-N
XLogP10.24
TPSA397.31 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002103.84
LogP ≤ 510.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze CID 160855776 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 160855776?
The IUPAC name of CID 160855776 (CID 160855776) is not available.
What is the SMILES notation for CID 160855776?
The canonical SMILES for CID 160855776 is CNC(=O)C1=NCc2ccc(Br)cc21.CNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CNC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 160855776?
The InChIKey is SJVHTAIICMWEOY-CUFYVSMESA-N. The full InChI is InChI=1S/C27H25BrFN7O3.C16H15N5O3.C15H18BrN3O3.C10H9BrN2O.C9H6BrNO2.S4.S3.S2.H2S/c1-15-31-11-17(12-32-15)16-6-7-21-20(8-16)26(27(39)30-2)34-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)33-19;1-9-18-6-11(7-19-9)10-3-4-13-12(5-10)15(16(24)17-2)20-21(13)8-14(22)23;1-15(2,3)22-12(20)8-19-11-6-5-9(16)7-10(11)13(18-19)14(21)17-4;1-12-10(14)9-8-4-7(11)3-2-6(8)5-13-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,30,39);3-7H,8H2,1-2H3,(H,17,24)(H,22,23);5-7H,8H2,1-4H3,(H,17,21);2-4H,5H2,1H3,(H,12,14);1-3H,4H2,(H,12,13);;;;1H2/t18-,22+;;;;;;;;/m1......../s1.
What are the key properties of CID 160855776?
CID 160855776 has a molecular weight of 2103.84 g/mol, XLogP of 10.24, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160855776 is sourced from PubChem (CID 160855776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).