CID 159155424

C86H111F2N23O24P2SSi2-2 — CID 159155424

About CID 159155424

CID 159155424 (PubChem CID 159155424) has the molecular formula C86H111F2N23O24P2SSi2-2 and a molecular weight of 2045.18 g/mol.

Molecular Properties

• Compound Name: CID 159155424
• PubChem CID: 159155424
• Molecular Formula: C86H111F2N23O24P2SSi2-2
• Molecular Weight: 2045.18 g/mol
• Exact Mass: 2043.72
• IUPAC Name: —
• SMILES: CC#N.[2H][2H].[3H][3H].[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC
• InChI: InChI=1S/C42H53FN11O12PSSi.C42H53FN11O12PSi.C2H3N.2H2/c1-10-24-29(26(43)38(62-24)53-20-47-27-32(45-19-46-33(27)53)49-36(56)23-14-12-11-13-15-23)65-67(68,60-17-16-44-7)61-18-25-30(66-69(8,9)42(4,5)6)31(64-41(58)59)39(63-25)54-21-48-28-34(54)50-40(52-37(28)57)51-35(55)22(2)3;1-10-24-29(26(43)38(62-24)53-20-47-27-32(45-19-46-33(27)53)49-36(56)23-14-12-11-13-15-23)65-67(60-17-16-44-7)61-18-25-30(66-68(8,9)42(4,5)6)31(64-41(58)59)39(63-25)54-21-48-28-34(54)50-40(52-37(28)57)51-35(55)22(2)3;1-2-3;;/h11-15,19-22,24-26,29-31,38-39H,10,16-18H2,1-6,8-9H3,(H,58,59)(H,45,46,49,56)(H2,50,51,52,55,57);11-15,19-22,24-26,29-31,38-39H,10,16-18H2,1-6,8-9H3,(H,58,59)(H,45,46,49,56)(H2,50,51,52,55,57);1H3;2*1H/p-2/t2*24-,25-,26?,29+,30+,31?,38-,39-,67?;;;/m11.../s1/i;;;1+2T;1+1D
• InChIKey: KJVGFVUJCFLVNY-FMJDSWNYSA-L
• XLogP: 11.08
• TPSA: 572.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.18
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159155424?

The IUPAC name of CID 159155424 (CID 159155424) is not available.

What is the SMILES notation for CID 159155424?

The canonical SMILES for CID 159155424 is CC#N.[2H][2H].[3H][3H].[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C)O[C@@H]1C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.

What is the InChIKey of CID 159155424?

The InChIKey is KJVGFVUJCFLVNY-FMJDSWNYSA-L. The full InChI is InChI=1S/C42H53FN11O12PSSi.C42H53FN11O12PSi.C2H3N.2H2/c1-10-24-29(26(43)38(62-24)53-20-47-27-32(45-19-46-33(27)53)49-36(56)23-14-12-11-13-15-23)65-67(68,60-17-16-44-7)61-18-25-30(66-69(8,9)42(4,5)6)31(64-41(58)59)39(63-25)54-21-48-28-34(54)50-40(52-37(28)57)51-35(55)22(2)3;1-10-24-29(26(43)38(62-24)53-20-47-27-32(45-19-46-33(27)53)49-36(56)23-14-12-11-13-15-23)65-67(60-17-16-44-7)61-18-25-30(66-68(8,9)42(4,5)6)31(64-41(58)59)39(63-25)54-21-48-28-34(54)50-40(52-37(28)57)51-35(55)22(2)3;1-2-3;;/h11-15,19-22,24-26,29-31,38-39H,10,16-18H2,1-6,8-9H3,(H,58,59)(H,45,46,49,56)(H2,50,51,52,55,57);11-15,19-22,24-26,29-31,38-39H,10,16-18H2,1-6,8-9H3,(H,58,59)(H,45,46,49,56)(H2,50,51,52,55,57);1H3;2*1H/p-2/t2*24-,25-,26?,29+,30+,31?,38-,39-,67?;;;/m11.../s1/i;;;1+2T;1+1D.

What are the key properties of CID 159155424?

CID 159155424 has a molecular weight of 2045.18 g/mol, XLogP of 11.08, 36 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159155424 is sourced from PubChem (CID 159155424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).