CID 160958280

C64H76BCl2N9O7U — CID 160958280

About CID 160958280

CID 160958280 (PubChem CID 160958280) has the molecular formula C64H76BCl2N9O7U and a molecular weight of 1405.12 g/mol.

Molecular Properties

• Compound Name: CID 160958280
• PubChem CID: 160958280
• Molecular Formula: C64H76BCl2N9O7U
• Molecular Weight: 1405.12 g/mol
• Exact Mass: 1403.59
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.O=C(O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[3H][B].[U]
• InChI: InChI=1S/C32H35ClN4O3.C20H20ClN3O2.C11H16N2O2.CH4.BH.U/c1-32(2,3)40-31(39)36-23-14-11-20(12-15-23)17-28(38)22-8-6-9-24(18-22)35-30-34-19-27(33)29(37-30)26-16-13-21-7-4-5-10-25(21)26;21-17-11-22-20(23-14-6-3-5-13(10-14)19(25)26)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;;;/h4-5,7,10-12,14-16,19,22,24H,6,8-9,13,17-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,4,7,9,11,13-14H,3,5-6,8,10H2,(H,25,26)(H,22,23,24);4-7H,12H2,1-3H3,(H,13,14);1H4;1H;/t22-,24+;13-,14+;;;;/m00..../s1/i;;;;1T
• InChIKey: WPHGRUFMUXRPPS-DJUIWWLXSA-N
• XLogP: 14.02
• TPSA: 232.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.12
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160958280?

The IUPAC name of CID 160958280 (CID 160958280) is not available.

What is the SMILES notation for CID 160958280?

The canonical SMILES for CID 160958280 is C.CC(C)(C)OC(=O)Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(N)cc1.O=C(O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[3H][B].[U].

What is the InChIKey of CID 160958280?

The InChIKey is WPHGRUFMUXRPPS-DJUIWWLXSA-N. The full InChI is InChI=1S/C32H35ClN4O3.C20H20ClN3O2.C11H16N2O2.CH4.BH.U/c1-32(2,3)40-31(39)36-23-14-11-20(12-15-23)17-28(38)22-8-6-9-24(18-22)35-30-34-19-27(33)29(37-30)26-16-13-21-7-4-5-10-25(21)26;21-17-11-22-20(23-14-6-3-5-13(10-14)19(25)26)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;;;/h4-5,7,10-12,14-16,19,22,24H,6,8-9,13,17-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,4,7,9,11,13-14H,3,5-6,8,10H2,(H,25,26)(H,22,23,24);4-7H,12H2,1-3H3,(H,13,14);1H4;1H;/t22-,24+;13-,14+;;;;/m00..../s1/i;;;;1T;.

What are the key properties of CID 160958280?

CID 160958280 has a molecular weight of 1405.12 g/mol, XLogP of 14.02, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160958280 is sourced from PubChem (CID 160958280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).