CID 158544083

C130H126B4ClN20O12S5U — CID 158544083

IUPAC—
SMILESC.C.C#C.CC(C)(C#N)c1cccc(Cl)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)C#N)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.[B].[B][B].[U]
InChIInChI=1S/C26H24N4O2S.C25H22N4O2S.C23H18N4O2S.C23H20N4O2S.C20H23BN2O4S.C9H9ClN2.C2H2.2CH4.B2.B.U/c1-19-8-10-20(11-9-19)33(31,32)30-17-13-22-21(12-16-28-25(22)30)23-6-5-7-24(29-23)26(18-27)14-3-2-4-15-26;1-18-7-9-19(10-8-18)32(30,31)29-16-12-21-20(11-15-27-24(21)29)22-5-4-6-23(28-22)25(17-26)13-2-3-14-25;1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23;1-16-7-9-17(10-8-16)30(28,29)27-14-12-19-18(11-13-25-22(19)27)20-5-4-6-21(26-20)23(2,3)15-24;1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-9(2,6-11)7-4-3-5-8(10)12-7;1-2;;;1-2;;/h5-13,16-17H,2-4,14-15H2,1H3;4-12,15-16H,2-3,13-14H2,1H3;2-10,13-14H,11-12H2,1H3;4-14H,1-3H3;6-13H,1-5H3;3-5H,1-2H3;1-2H;2*1H4;;;
InChIKeyQXFDPUCAEQHDLZ-UHFFFAOYSA-N
MW2637.63 g/mol
LogP24.79
Rot. Bonds20

About CID 158544083

CID 158544083 (PubChem CID 158544083) has the molecular formula C130H126B4ClN20O12S5U and a molecular weight of 2637.63 g/mol.

Molecular Properties

Compound NameCID 158544083
PubChem CID158544083
Molecular FormulaC130H126B4ClN20O12S5U
Molecular Weight2637.63 g/mol
Exact Mass2635.90
IUPAC Name—
SMILESC.C.C#C.CC(C)(C#N)c1cccc(Cl)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)C#N)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.[B].[B][B].[U]
InChIInChI=1S/C26H24N4O2S.C25H22N4O2S.C23H18N4O2S.C23H20N4O2S.C20H23BN2O4S.C9H9ClN2.C2H2.2CH4.B2.B.U/c1-19-8-10-20(11-9-19)33(31,32)30-17-13-22-21(12-16-28-25(22)30)23-6-5-7-24(29-23)26(18-27)14-3-2-4-15-26;1-18-7-9-19(10-8-18)32(30,31)29-16-12-21-20(11-15-27-24(21)29)22-5-4-6-23(28-22)25(17-26)13-2-3-14-25;1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23;1-16-7-9-17(10-8-16)30(28,29)27-14-12-19-18(11-13-25-22(19)27)20-5-4-6-21(26-20)23(2,3)15-24;1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-9(2,6-11)7-4-3-5-8(10)12-7;1-2;;;1-2;;/h5-13,16-17H,2-4,14-15H2,1H3;4-12,15-16H,2-3,13-14H2,1H3;2-10,13-14H,11-12H2,1H3;4-14H,1-3H3;6-13H,1-5H3;3-5H,1-2H3;1-2H;2*1H4;;;
InChIKeyQXFDPUCAEQHDLZ-UHFFFAOYSA-N
XLogP24.79
TPSA461.66 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002637.63
LogP ≤ 524.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158544083?
The IUPAC name of CID 158544083 (CID 158544083) is not available.
What is the SMILES notation for CID 158544083?
The canonical SMILES for CID 158544083 is C.C.C#C.CC(C)(C#N)c1cccc(Cl)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)C#N)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CCCCC5)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.[B].[B][B].[U].
What is the InChIKey of CID 158544083?
The InChIKey is QXFDPUCAEQHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S.C25H22N4O2S.C23H18N4O2S.C23H20N4O2S.C20H23BN2O4S.C9H9ClN2.C2H2.2CH4.B2.B.U/c1-19-8-10-20(11-9-19)33(31,32)30-17-13-22-21(12-16-28-25(22)30)23-6-5-7-24(29-23)26(18-27)14-3-2-4-15-26;1-18-7-9-19(10-8-18)32(30,31)29-16-12-21-20(11-15-27-24(21)29)22-5-4-6-23(28-22)25(17-26)13-2-3-14-25;1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23;1-16-7-9-17(10-8-16)30(28,29)27-14-12-19-18(11-13-25-22(19)27)20-5-4-6-21(26-20)23(2,3)15-24;1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-9(2,6-11)7-4-3-5-8(10)12-7;1-2;;;1-2;;/h5-13,16-17H,2-4,14-15H2,1H3;4-12,15-16H,2-3,13-14H2,1H3;2-10,13-14H,11-12H2,1H3;4-14H,1-3H3;6-13H,1-5H3;3-5H,1-2H3;1-2H;2*1H4;;;.
What are the key properties of CID 158544083?
CID 158544083 has a molecular weight of 2637.63 g/mol, XLogP of 24.79, 20 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158544083 is sourced from PubChem (CID 158544083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).