CID 167557579

C79H98BrF4N38NaO8S3 — CID 167557579

About CID 167557579

CID 167557579 (PubChem CID 167557579) has the molecular formula C79H98BrF4N38NaO8S3 and a molecular weight of 1984.00 g/mol.

Molecular Properties

• Compound Name: CID 167557579
• PubChem CID: 167557579
• Molecular Formula: C79H98BrF4N38NaO8S3
• Molecular Weight: 1984.00 g/mol
• Exact Mass: 1981.67
• IUPAC Name: —
• SMILES: Brc1cccn2nccc12.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+]
• InChI: InChI=1S/C27H33N7O3S.C22H25N7OS.C20H29N5O3S.C7H5BrN2.C2HF3O.CH3F.H3N17.Na/c1-18-22(31-25(35)37-26(2,3)4)27(17-36-18)8-13-32(14-9-27)24-29-16-21(23-28-11-15-33(23)24)38-20-6-5-12-34-19(20)7-10-30-34;1-15-19(23)22(14-30-15)5-10-27(11-6-22)21-25-13-18(20-24-8-12-28(20)21)31-17-3-2-9-29-16(17)4-7-26-29;1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;8-6-2-1-5-10-7(6)3-4-9-10;3-2(4,5)1-6;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h5-7,10-12,15-16,18,22H,8-9,13-14,17H2,1-4H3,(H,31,35);2-4,7-9,12-13,15,19H,5-6,10-11,14,23H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);1-5H;1H;1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;;;+1/p-1/t18-,22+;15-,19+;13-,15+;;;;;/m000...../s1/i;;;;;1D
• InChIKey: DFDYKBZSJLVBAL-VGXQQZRDSA-M
• XLogP: 12.72
• TPSA: 534.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.00
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167557579?

The IUPAC name of CID 167557579 (CID 167557579) is not available.

What is the SMILES notation for CID 167557579?

The canonical SMILES for CID 167557579 is Brc1cccn2nccc12.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].

What is the InChIKey of CID 167557579?

The InChIKey is DFDYKBZSJLVBAL-VGXQQZRDSA-M. The full InChI is InChI=1S/C27H33N7O3S.C22H25N7OS.C20H29N5O3S.C7H5BrN2.C2HF3O.CH3F.H3N17.Na/c1-18-22(31-25(35)37-26(2,3)4)27(17-36-18)8-13-32(14-9-27)24-29-16-21(23-28-11-15-33(23)24)38-20-6-5-12-34-19(20)7-10-30-34;1-15-19(23)22(14-30-15)5-10-27(11-6-22)21-25-13-18(20-24-8-12-28(20)21)31-17-3-2-9-29-16(17)4-7-26-29;1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;8-6-2-1-5-10-7(6)3-4-9-10;3-2(4,5)1-6;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h5-7,10-12,15-16,18,22H,8-9,13-14,17H2,1-4H3,(H,31,35);2-4,7-9,12-13,15,19H,5-6,10-11,14,23H2,1H3;7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);1-5H;1H;1H3;(H3,1,2,5,6,9,10,13,14,17);/q;;;;;;;+1/p-1/t18-,22+;15-,19+;13-,15+;;;;;/m000...../s1/i;;;;;1D;;.

What are the key properties of CID 167557579?

CID 167557579 has a molecular weight of 1984.00 g/mol, XLogP of 12.72, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167557579 is sourced from PubChem (CID 167557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).