CID 167634203

C73H88B2N14O6S2 — CID 167634203

About CID 167634203

CID 167634203 (PubChem CID 167634203) has the molecular formula C73H88B2N14O6S2 and a molecular weight of 1343.36 g/mol.

Molecular Properties

• Compound Name: CID 167634203
• PubChem CID: 167634203
• Molecular Formula: C73H88B2N14O6S2
• Molecular Weight: 1343.36 g/mol
• Exact Mass: 1342.66
• IUPAC Name: —
• SMILES: Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1-c1ccc2nc(Nc3cnn(C)c3)ncc2c1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.S=S
• InChI: InChI=1S/C33H33N9O.C27H35BN4O3.C13H20BNO2.S2/c1-21-11-13-24(37-32(43)39-30-17-29(33(2,3)4)40-42(30)26-9-7-6-8-10-26)16-27(21)22-12-14-28-23(15-22)18-34-31(38-28)36-25-19-35-41(5)20-25;1-18-14-15-19(16-21(18)28-34-26(5,6)27(7,8)35-28)29-24(33)30-23-17-22(25(2,3)4)31-32(23)20-12-10-9-11-13-20;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-2/h6-20H,1-5H3,(H,34,36,38)(H2,37,39,43);9-17H,1-8H3,(H2,29,30,33);6-8H,15H2,1-5H3
• InChIKey: OFTGKWYZXARSIU-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 236.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.36
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167634203?

The IUPAC name of CID 167634203 (CID 167634203) is not available.

What is the SMILES notation for CID 167634203?

The canonical SMILES for CID 167634203 is Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1-c1ccc2nc(Nc3cnn(C)c3)ncc2c1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.S=S.

What is the InChIKey of CID 167634203?

The InChIKey is OFTGKWYZXARSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O.C27H35BN4O3.C13H20BNO2.S2/c1-21-11-13-24(37-32(43)39-30-17-29(33(2,3)4)40-42(30)26-9-7-6-8-10-26)16-27(21)22-12-14-28-23(15-22)18-34-31(38-28)36-25-19-35-41(5)20-25;1-18-14-15-19(16-21(18)28-34-26(5,6)27(7,8)35-28)29-24(33)30-23-17-22(25(2,3)4)31-32(23)20-12-10-9-11-13-20;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-2/h6-20H,1-5H3,(H,34,36,38)(H2,37,39,43);9-17H,1-8H3,(H2,29,30,33);6-8H,15H2,1-5H3;.

What are the key properties of CID 167634203?

CID 167634203 has a molecular weight of 1343.36 g/mol, XLogP of 14.50, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167634203 is sourced from PubChem (CID 167634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).