CID 167568714

C111H139B3Cl4N27O8S — CID 167568714

IUPAC—
SMILESCB(O)N1CCN(c2ccc(CN3CCN4[C@@H](C3)CN(c3ccc(C#N)c5ncccc35)C[C@H]4C)c(C)n2)CC1.CB(O)N1CCNCC1.Cc1nc(Cl)ccc1C(=O)O.Cc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.Cc1nc(Cl)ccc1CO.Cc1nc(Cl)ccc1COS(C)(=O)=O.Cc1nc(N2CCNCC2)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.[B]
InChIInChI=1S/C30H39BN8O.C29H36N8.C25H27ClN6.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO.C5H13BN2O.B/c1-22-18-37(28-8-6-24(17-32)30-27(28)5-4-10-33-30)21-26-20-35(11-16-39(22)26)19-25-7-9-29(34-23(25)2)36-12-14-38(15-13-36)31(3)40;1-21-17-36(27-7-5-23(16-30)29-26(27)4-3-9-32-29)20-25-19-34(14-15-37(21)25)18-24-6-8-28(33-22(24)2)35-12-10-31-11-13-35;1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2;1-6-7(3-4-8(9)10-6)5-13-14(2,11)12;1-4-5(7(10)11)2-3-6(8)9-4;1-5-6(4-10)2-3-7(8)9-5;1-6(9)8-4-2-7-3-5-8;/h4-10,22,26,40H,11-16,18-21H2,1-3H3;3-9,21,25,31H,10-15,17-20H2,1-2H3;3-9,17,21H,10-11,13-16H2,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;7,9H,2-5H2,1H3;/t22-,26+;21-,25+;17-,21+;;;;;/m111...../s1
InChIKeyCPIGENVJJSWETC-JORGVTCUSA-N
MW2185.83 g/mol
LogP12.33
Rot. Bonds18

About CID 167568714

CID 167568714 (PubChem CID 167568714) has the molecular formula C111H139B3Cl4N27O8S and a molecular weight of 2185.83 g/mol.

Molecular Properties

Compound NameCID 167568714
PubChem CID167568714
Molecular FormulaC111H139B3Cl4N27O8S
Molecular Weight2185.83 g/mol
Exact Mass2183.01
IUPAC Name—
SMILESCB(O)N1CCN(c2ccc(CN3CCN4[C@@H](C3)CN(c3ccc(C#N)c5ncccc35)C[C@H]4C)c(C)n2)CC1.CB(O)N1CCNCC1.Cc1nc(Cl)ccc1C(=O)O.Cc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.Cc1nc(Cl)ccc1CO.Cc1nc(Cl)ccc1COS(C)(=O)=O.Cc1nc(N2CCNCC2)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.[B]
InChIInChI=1S/C30H39BN8O.C29H36N8.C25H27ClN6.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO.C5H13BN2O.B/c1-22-18-37(28-8-6-24(17-32)30-27(28)5-4-10-33-30)21-26-20-35(11-16-39(22)26)19-25-7-9-29(34-23(25)2)36-12-14-38(15-13-36)31(3)40;1-21-17-36(27-7-5-23(16-30)29-26(27)4-3-9-32-29)20-25-19-34(14-15-37(21)25)18-24-6-8-28(33-22(24)2)35-12-10-31-11-13-35;1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2;1-6-7(3-4-8(9)10-6)5-13-14(2,11)12;1-4-5(7(10)11)2-3-6(8)9-4;1-5-6(4-10)2-3-7(8)9-5;1-6(9)8-4-2-7-3-5-8;/h4-10,22,26,40H,11-16,18-21H2,1-3H3;3-9,21,25,31H,10-15,17-20H2,1-2H3;3-9,17,21H,10-11,13-16H2,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;7,9H,2-5H2,1H3;/t22-,26+;21-,25+;17-,21+;;;;;/m111...../s1
InChIKeyCPIGENVJJSWETC-JORGVTCUSA-N
XLogP12.33
TPSA394.92 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002185.83
LogP ≤ 512.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167568714?
The IUPAC name of CID 167568714 (CID 167568714) is not available.
What is the SMILES notation for CID 167568714?
The canonical SMILES for CID 167568714 is CB(O)N1CCN(c2ccc(CN3CCN4[C@@H](C3)CN(c3ccc(C#N)c5ncccc35)C[C@H]4C)c(C)n2)CC1.CB(O)N1CCNCC1.Cc1nc(Cl)ccc1C(=O)O.Cc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.Cc1nc(Cl)ccc1CO.Cc1nc(Cl)ccc1COS(C)(=O)=O.Cc1nc(N2CCNCC2)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.[B].
What is the InChIKey of CID 167568714?
The InChIKey is CPIGENVJJSWETC-JORGVTCUSA-N. The full InChI is InChI=1S/C30H39BN8O.C29H36N8.C25H27ClN6.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO.C5H13BN2O.B/c1-22-18-37(28-8-6-24(17-32)30-27(28)5-4-10-33-30)21-26-20-35(11-16-39(22)26)19-25-7-9-29(34-23(25)2)36-12-14-38(15-13-36)31(3)40;1-21-17-36(27-7-5-23(16-30)29-26(27)4-3-9-32-29)20-25-19-34(14-15-37(21)25)18-24-6-8-28(33-22(24)2)35-12-10-31-11-13-35;1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2;1-6-7(3-4-8(9)10-6)5-13-14(2,11)12;1-4-5(7(10)11)2-3-6(8)9-4;1-5-6(4-10)2-3-7(8)9-5;1-6(9)8-4-2-7-3-5-8;/h4-10,22,26,40H,11-16,18-21H2,1-3H3;3-9,21,25,31H,10-15,17-20H2,1-2H3;3-9,17,21H,10-11,13-16H2,1-2H3;3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;7,9H,2-5H2,1H3;/t22-,26+;21-,25+;17-,21+;;;;;/m111...../s1.
What are the key properties of CID 167568714?
CID 167568714 has a molecular weight of 2185.83 g/mol, XLogP of 12.33, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167568714 is sourced from PubChem (CID 167568714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).