CID 167628890

C169H205BBr4ClF22N24NaO11PS — CID 167628890

IUPAC—
SMILESBrP(Br)Br.C.C.C.C.C.C.C.C.C.C.CC(=O)c1ccc(C(F)(F)F)cc1.CC(Br)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(O)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(C(C)C2(C#N)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cc1.Cl.O=C(O)c1cccnc1-c1ccncn1.[B].[H-].[Na+]
InChIInChI=1S/2C25H22F3N5O.C25H25N5O.C20H25F3N2O2.C15H17F3N2.C11H18N2O2.C10H7N3O2.C9H8BrF3.C9H9F3O.C9H7F3O.CH3FS.10CH4.B.Br3P.ClH.Na.H/c2*1-17(18-4-6-19(7-5-18)25(26,27)28)24(15-29)9-13-33(14-10-24)23(34)20-3-2-11-31-22(20)21-8-12-30-16-32-21;1-18-5-7-20(8-6-18)19(2)25(16-26)10-14-30(15-11-25)24(31)21-4-3-12-28-23(21)22-9-13-27-17-29-22;1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;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;1-6(10)7-2-4-8(5-3-7)9(11,12)13;2*1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-2;;;;;;;;;;;;1-4(2)3;;;/h2*2-8,11-12,16-17H,9-10,13-14H2,1H3;3-9,12-13,17,19H,10-11,14-15H2,1-2H3;5-8,14H,9-12H2,1-4H3;2-5,11,20H,6-9H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-6H,1H3;2-6,13H,1H3;2-5H,1H3;1H3;10*1H4;;;1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t2*17-;;;;;;;;;;;;;;;;;;;;;;;;/m10......................../s1
InChIKeyQVZURLMQKUSTQU-GDSUVAHISA-N
MW3618.52 g/mol
LogP45.04
Rot. Bonds21

About CID 167628890

CID 167628890 (PubChem CID 167628890) has the molecular formula C169H205BBr4ClF22N24NaO11PS and a molecular weight of 3618.52 g/mol.

Molecular Properties

Compound NameCID 167628890
PubChem CID167628890
Molecular FormulaC169H205BBr4ClF22N24NaO11PS
Molecular Weight3618.52 g/mol
Exact Mass3612.17
IUPAC Name—
SMILESBrP(Br)Br.C.C.C.C.C.C.C.C.C.C.CC(=O)c1ccc(C(F)(F)F)cc1.CC(Br)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(O)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(C(C)C2(C#N)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cc1.Cl.O=C(O)c1cccnc1-c1ccncn1.[B].[H-].[Na+]
InChIInChI=1S/2C25H22F3N5O.C25H25N5O.C20H25F3N2O2.C15H17F3N2.C11H18N2O2.C10H7N3O2.C9H8BrF3.C9H9F3O.C9H7F3O.CH3FS.10CH4.B.Br3P.ClH.Na.H/c2*1-17(18-4-6-19(7-5-18)25(26,27)28)24(15-29)9-13-33(14-10-24)23(34)20-3-2-11-31-22(20)21-8-12-30-16-32-21;1-18-5-7-20(8-6-18)19(2)25(16-26)10-14-30(15-11-25)24(31)21-4-3-12-28-23(21)22-9-13-27-17-29-22;1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;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;1-6(10)7-2-4-8(5-3-7)9(11,12)13;2*1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-2;;;;;;;;;;;;1-4(2)3;;;/h2*2-8,11-12,16-17H,9-10,13-14H2,1H3;3-9,12-13,17,19H,10-11,14-15H2,1-2H3;5-8,14H,9-12H2,1-4H3;2-5,11,20H,6-9H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-6H,1H3;2-6,13H,1H3;2-5H,1H3;1H3;10*1H4;;;1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t2*17-;;;;;;;;;;;;;;;;;;;;;;;;/m10......................../s1
InChIKeyQVZURLMQKUSTQU-GDSUVAHISA-N
XLogP45.04
TPSA504.06 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003618.52
LogP ≤ 545.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 167628890?
The IUPAC name of CID 167628890 (CID 167628890) is not available.
What is the SMILES notation for CID 167628890?
The canonical SMILES for CID 167628890 is BrP(Br)Br.C.C.C.C.C.C.C.C.C.C.CC(=O)c1ccc(C(F)(F)F)cc1.CC(Br)c1ccc(C(F)(F)F)cc1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(O)c1ccc(C(F)(F)F)cc1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(C(C)C2(C#N)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cc1.Cl.O=C(O)c1cccnc1-c1ccncn1.[B].[H-].[Na+].
What is the InChIKey of CID 167628890?
The InChIKey is QVZURLMQKUSTQU-GDSUVAHISA-N. The full InChI is InChI=1S/2C25H22F3N5O.C25H25N5O.C20H25F3N2O2.C15H17F3N2.C11H18N2O2.C10H7N3O2.C9H8BrF3.C9H9F3O.C9H7F3O.CH3FS.10CH4.B.Br3P.ClH.Na.H/c2*1-17(18-4-6-19(7-5-18)25(26,27)28)24(15-29)9-13-33(14-10-24)23(34)20-3-2-11-31-22(20)21-8-12-30-16-32-21;1-18-5-7-20(8-6-18)19(2)25(16-26)10-14-30(15-11-25)24(31)21-4-3-12-28-23(21)22-9-13-27-17-29-22;1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;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;1-6(10)7-2-4-8(5-3-7)9(11,12)13;2*1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-3-2;;;;;;;;;;;;1-4(2)3;;;/h2*2-8,11-12,16-17H,9-10,13-14H2,1H3;3-9,12-13,17,19H,10-11,14-15H2,1-2H3;5-8,14H,9-12H2,1-4H3;2-5,11,20H,6-9H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);2-6H,1H3;2-6,13H,1H3;2-5H,1H3;1H3;10*1H4;;;1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t2*17-;;;;;;;;;;;;;;;;;;;;;;;;/m10......................../s1.
What are the key properties of CID 167628890?
CID 167628890 has a molecular weight of 3618.52 g/mol, XLogP of 45.04, 21 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167628890 is sourced from PubChem (CID 167628890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).