CID 163976779

C92H84B6Cl6F6N22O38P8S2 — CID 163976779

About CID 163976779

CID 163976779 (PubChem CID 163976779) has the molecular formula C92H84B6Cl6F6N22O38P8S2 and a molecular weight of 2809.30 g/mol.

Molecular Properties

• Compound Name: CID 163976779
• PubChem CID: 163976779
• Molecular Formula: C92H84B6Cl6F6N22O38P8S2
• Molecular Weight: 2809.30 g/mol
• Exact Mass: 2806.13
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(C)cc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(O)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(C)cc43)[C@@H](F)C2O1
• InChI: InChI=1S/C25H22BCl3F2N4O8P2S.C25H23BCl3FN4O9P2S.C21H19B2F2N7O10P2.C21H20B2FN7O11P2/c1-10-2-16-14(3-11(10)27)32-8-34(16)24-20(30)22-19(41-24)7-39-45(37,46)43-23-18(6-38-44(26,36)42-22)40-25(21(23)31)35-9-33-15-4-12(28)13(29)5-17(15)35;1-10-2-16-14(3-11(10)27)31-8-33(16)24-20(30)22-18(40-24)7-39-45(37,46)43-23-19(6-38-44(26,36)42-22)41-25(21(23)35)34-9-32-15-4-12(28)13(29)5-17(15)34;22-43(35)38-5-12-18(14(25)21(40-12)32-7-28-16-9(32)2-29-30-19(16)34)42-44(23,36)37-4-11-17(41-43)13(24)20(39-11)31-6-27-15-8(31)1-26-3-10(15)33;22-43(35)38-5-12-18(16(33)21(40-12)31-6-26-14-8(31)1-25-3-10(14)32)42-44(23,36)37-4-11-17(41-43)13(24)20(39-11)30-7-27-15-9(30)2-28-29-19(15)34/h2-5,8-9,18-25H,6-7H2,1H3,(H,37,46);2-5,8-9,18-25,35H,6-7H2,1H3,(H,37,46);1-2,6-7,11-14,17-18,20-21H,3-5H2,(H,30,34);1-2,6-7,11-13,16-18,20-21,33H,3-5H2,(H,29,34)/t2*18-,19-,20+,21?,22?,23+,24-,25-,44?,45?;11-,12-,13+,14?,17?,18+,20-,21-,43?,44?;11-,12-,13?,16+,17+,18?,20-,21-,43?,44?/m1111/s1
• InChIKey: AHQBNUATQSHRED-SPWJECCSSA-N
• XLogP: 12.09
• TPSA: 694.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 58
• Rotatable Bonds: 8
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2809.30
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163976779?

The IUPAC name of CID 163976779 (CID 163976779) is not available.

What is the SMILES notation for CID 163976779?

The canonical SMILES for CID 163976779 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(C)cc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(O)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(C)cc43)[C@@H](F)C2O1.

What is the InChIKey of CID 163976779?

The InChIKey is AHQBNUATQSHRED-SPWJECCSSA-N. The full InChI is InChI=1S/C25H22BCl3F2N4O8P2S.C25H23BCl3FN4O9P2S.C21H19B2F2N7O10P2.C21H20B2FN7O11P2/c1-10-2-16-14(3-11(10)27)32-8-34(16)24-20(30)22-19(41-24)7-39-45(37,46)43-23-18(6-38-44(26,36)42-22)40-25(21(23)31)35-9-33-15-4-12(28)13(29)5-17(15)35;1-10-2-16-14(3-11(10)27)31-8-33(16)24-20(30)22-18(40-24)7-39-45(37,46)43-23-19(6-38-44(26,36)42-22)41-25(21(23)35)34-9-32-15-4-12(28)13(29)5-17(15)34;22-43(35)38-5-12-18(14(25)21(40-12)32-7-28-16-9(32)2-29-30-19(16)34)42-44(23,36)37-4-11-17(41-43)13(24)20(39-11)31-6-27-15-8(31)1-26-3-10(15)33;22-43(35)38-5-12-18(16(33)21(40-12)31-6-26-14-8(31)1-25-3-10(14)32)42-44(23,36)37-4-11-17(41-43)13(24)20(39-11)30-7-27-15-9(30)2-28-29-19(15)34/h2-5,8-9,18-25H,6-7H2,1H3,(H,37,46);2-5,8-9,18-25,35H,6-7H2,1H3,(H,37,46);1-2,6-7,11-14,17-18,20-21H,3-5H2,(H,30,34);1-2,6-7,11-13,16-18,20-21,33H,3-5H2,(H,29,34)/t2*18-,19-,20+,21?,22?,23+,24-,25-,44?,45?;11-,12-,13+,14?,17?,18+,20-,21-,43?,44?;11-,12-,13?,16+,17+,18?,20-,21-,43?,44?/m1111/s1.

What are the key properties of CID 163976779?

CID 163976779 has a molecular weight of 2809.30 g/mol, XLogP of 12.09, 8 rotatable bonds, 6 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163976779 is sourced from PubChem (CID 163976779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).