CID 167562577

C161H194BBr4ClF17N24NaO11PS — CID 167562577

About CID 167562577

CID 167562577 (PubChem CID 167562577) has the molecular formula C161H194BBr4ClF17N24NaO11PS and a molecular weight of 3416.36 g/mol.

Molecular Properties

• Compound Name: CID 167562577
• PubChem CID: 167562577
• Molecular Formula: C161H194BBr4ClF17N24NaO11PS
• Molecular Weight: 3416.36 g/mol
• Exact Mass: 3410.10
• IUPAC Name: —
• SMILES: BrP(Br)Br.C.C.C.C.C.C.C.C.C.C.CC(=O)c1cc(F)cc(F)c1.CC(Br)c1cc(F)cc(F)c1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(O)c1cc(F)cc(F)c1.CC(c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC(c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.CC(c1cc(F)cc(F)c1)C1(C#N)CCNCC1.CSF.C[C@@H](c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cl.O=C(O)c1cccnc1-c1ccncn1.[B].[H-].[Na+]
• InChI: InChI=1S/3C24H21F2N5O.C19H24F2N2O2.C14H16F2N2.C11H18N2O2.C10H7N3O2.C8H7BrF2.C8H8F2O.C8H6F2O.CH3FS.10CH4.B.Br3P.ClH.Na.H/c3*1-16(17-11-18(25)13-19(26)12-17)24(14-27)5-9-31(10-6-24)23(32)20-3-2-7-29-22(20)21-4-8-28-15-30-21;1-13(14-9-15(20)11-16(21)10-14)19(12-22)5-7-23(8-6-19)17(24)25-18(2,3)4;1-10(11-6-12(15)8-13(16)7-11)14(9-17)2-4-18-5-3-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-5(9)6-2-7(10)4-8(11)3-6;2*1-5(11)6-2-7(9)4-8(10)3-6;1-3-2;;;;;;;;;;;;1-4(2)3;;;/h3*2-4,7-8,11-13,15-16H,5-6,9-10H2,1H3;9-11,13H,5-8H2,1-4H3;6-8,10,18H,2-5H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-5H,1H3;2-5,11H,1H3;2-4H,1H3;1H3;10*1H4;;;1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t2*16-;;;;;;;;;;;;;;;;;;;;;;;;/m10......................../s1
• InChIKey: DTHAXHNONMZUKA-KXNAEHSBSA-N
• XLogP: 39.82
• TPSA: 504.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3416.36
LogP ≤ 5	39.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 167562577?

The IUPAC name of CID 167562577 (CID 167562577) is not available.

What is the SMILES notation for CID 167562577?

The canonical SMILES for CID 167562577 is BrP(Br)Br.C.C.C.C.C.C.C.C.C.C.CC(=O)c1cc(F)cc(F)c1.CC(Br)c1cc(F)cc(F)c1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(O)c1cc(F)cc(F)c1.CC(c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC(c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.CC(c1cc(F)cc(F)c1)C1(C#N)CCNCC1.CSF.C[C@@H](c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1cc(F)cc(F)c1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cl.O=C(O)c1cccnc1-c1ccncn1.[B].[H-].[Na+].

What is the InChIKey of CID 167562577?

The InChIKey is DTHAXHNONMZUKA-KXNAEHSBSA-N. The full InChI is InChI=1S/3C24H21F2N5O.C19H24F2N2O2.C14H16F2N2.C11H18N2O2.C10H7N3O2.C8H7BrF2.C8H8F2O.C8H6F2O.CH3FS.10CH4.B.Br3P.ClH.Na.H/c3*1-16(17-11-18(25)13-19(26)12-17)24(14-27)5-9-31(10-6-24)23(32)20-3-2-7-29-22(20)21-4-8-28-15-30-21;1-13(14-9-15(20)11-16(21)10-14)19(12-22)5-7-23(8-6-19)17(24)25-18(2,3)4;1-10(11-6-12(15)8-13(16)7-11)14(9-17)2-4-18-5-3-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;1-5(9)6-2-7(10)4-8(11)3-6;2*1-5(11)6-2-7(9)4-8(10)3-6;1-3-2;;;;;;;;;;;;1-4(2)3;;;/h3*2-4,7-8,11-13,15-16H,5-6,9-10H2,1H3;9-11,13H,5-8H2,1-4H3;6-8,10,18H,2-5H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-5H,1H3;2-5,11H,1H3;2-4H,1H3;1H3;10*1H4;;;1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t2*16-;;;;;;;;;;;;;;;;;;;;;;;;/m10......................../s1.

What are the key properties of CID 167562577?

CID 167562577 has a molecular weight of 3416.36 g/mol, XLogP of 39.82, 21 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167562577 is sourced from PubChem (CID 167562577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).