CID 159243767

C71H78B2BrF2N16O9S — CID 159243767

About CID 159243767

CID 159243767 (PubChem CID 159243767) has the molecular formula C71H78B2BrF2N16O9S and a molecular weight of 1471.10 g/mol.

Molecular Properties

• Compound Name: CID 159243767
• PubChem CID: 159243767
• Molecular Formula: C71H78B2BrF2N16O9S
• Molecular Weight: 1471.10 g/mol
• Exact Mass: 1469.52
• IUPAC Name: —
• SMILES: CN1CCC2CC[C@@H](c3nc(Br)c4cnccn34)CN2C1=O.CN1CCC2CC[C@@H](c3ncc4cnccn34)CN2C1=O.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCC5CCN(C)C(=O)N5C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.[B]=NS
• InChI: InChI=1S/C28H28FN5O3.C15H18BrN5O.C15H19N5O.C13H12BFO4.BHNS/c1-32-14-12-20-9-6-19(17-34(20)28(32)35)27-31-26(22-16-30-13-15-33(22)27)18-7-10-21(11-8-18)37-24-5-3-4-23(36-2)25(24)29;1-19-6-4-11-3-2-10(9-21(11)15(19)22)14-18-13(16)12-8-17-5-7-20(12)14;1-18-6-4-12-3-2-11(10-20(12)15(18)21)14-17-9-13-8-16-5-7-19(13)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;1-2-3/h3-5,7-8,10-11,13,15-16,19-20H,6,9,12,14,17H2,1-2H3;5,7-8,10-11H,2-4,6,9H2,1H3;5,7-9,11-12H,2-4,6,10H2,1H3;2-8,16-17H,1H3;3H/t19-,20?;10-,11?;11-,12?;;/m111../s1
• InChIKey: BGTAEASMBHECOU-VZKWYMCASA-N
• XLogP: 11.06
• TPSA: 250.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.10
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159243767?

The IUPAC name of CID 159243767 (CID 159243767) is not available.

What is the SMILES notation for CID 159243767?

The canonical SMILES for CID 159243767 is CN1CCC2CC[C@@H](c3nc(Br)c4cnccn34)CN2C1=O.CN1CCC2CC[C@@H](c3ncc4cnccn34)CN2C1=O.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCC5CCN(C)C(=O)N5C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.[B]=NS.

What is the InChIKey of CID 159243767?

The InChIKey is BGTAEASMBHECOU-VZKWYMCASA-N. The full InChI is InChI=1S/C28H28FN5O3.C15H18BrN5O.C15H19N5O.C13H12BFO4.BHNS/c1-32-14-12-20-9-6-19(17-34(20)28(32)35)27-31-26(22-16-30-13-15-33(22)27)18-7-10-21(11-8-18)37-24-5-3-4-23(36-2)25(24)29;1-19-6-4-11-3-2-10(9-21(11)15(19)22)14-18-13(16)12-8-17-5-7-20(12)14;1-18-6-4-12-3-2-11(10-20(12)15(18)21)14-17-9-13-8-16-5-7-19(13)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;1-2-3/h3-5,7-8,10-11,13,15-16,19-20H,6,9,12,14,17H2,1-2H3;5,7-8,10-11H,2-4,6,9H2,1H3;5,7-9,11-12H,2-4,6,10H2,1H3;2-8,16-17H,1H3;3H/t19-,20?;10-,11?;11-,12?;;/m111../s1.

What are the key properties of CID 159243767?

CID 159243767 has a molecular weight of 1471.10 g/mol, XLogP of 11.06, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159243767 is sourced from PubChem (CID 159243767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).