CID 160533905

C94H93BF6N14NaO16S3 — CID 160533905

About CID 160533905

CID 160533905 (PubChem CID 160533905) has the molecular formula C94H93BF6N14NaO16S3 and a molecular weight of 1918.85 g/mol.

Molecular Properties

• Compound Name: CID 160533905
• PubChem CID: 160533905
• Molecular Formula: C94H93BF6N14NaO16S3
• Molecular Weight: 1918.85 g/mol
• Exact Mass: 1917.60
• IUPAC Name: —
• SMILES: CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C=O)ccc32)c1.CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1.CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.CC#CC(=O)O.CC(=O)OOC(C)=O.C[C@H](N)C(C)(C)C.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C30H31F2N5O2S.C24H18F2N4O3S.C24H16F2N4O3S.C6H15N.C4H6O4.C4H4O2.C2H3BO2.Na/c1-6-8-26(38)34-20-9-7-10-21(16-20)37-23-12-11-19(17-33-18(2)30(3,4)5)15-22(23)35-29(37)36-28(39)25-14-13-24(40-25)27(31)32;2*1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26;1-5(7)6(2,3)4;1-3(5)7-8-4(2)6;1-2-3-4(5)6;1-2(4)5-3;/h7,9-16,18,27,33H,17H2,1-5H3,(H,34,38)(H,35,36,39);3,5-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33);3,5-13,22H,1H3,(H,27,32)(H,28,29,33);5H,7H2,1-4H3;1-2H3;1H3,(H,5,6);1H3;/q;;;;;;-1;+1/t18-;;;5-;;;;/m0..0..../s1
• InChIKey: GMBZWLMQSZHHCV-CLHUEVIQSA-N
• XLogP: 14.68
• TPSA: 419.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.85
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160533905?

The IUPAC name of CID 160533905 (CID 160533905) is not available.

What is the SMILES notation for CID 160533905?

The canonical SMILES for CID 160533905 is CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(C=O)ccc32)c1.CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1.CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.CC#CC(=O)O.CC(=O)OOC(C)=O.C[C@H](N)C(C)(C)C.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 160533905?

The InChIKey is GMBZWLMQSZHHCV-CLHUEVIQSA-N. The full InChI is InChI=1S/C30H31F2N5O2S.C24H18F2N4O3S.C24H16F2N4O3S.C6H15N.C4H6O4.C4H4O2.C2H3BO2.Na/c1-6-8-26(38)34-20-9-7-10-21(16-20)37-23-12-11-19(17-33-18(2)30(3,4)5)15-22(23)35-29(37)36-28(39)25-14-13-24(40-25)27(31)32;2*1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26;1-5(7)6(2,3)4;1-3(5)7-8-4(2)6;1-2-3-4(5)6;1-2(4)5-3;/h7,9-16,18,27,33H,17H2,1-5H3,(H,34,38)(H,35,36,39);3,5-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33);3,5-13,22H,1H3,(H,27,32)(H,28,29,33);5H,7H2,1-4H3;1-2H3;1H3,(H,5,6);1H3;/q;;;;;;-1;+1/t18-;;;5-;;;;/m0..0..../s1.

What are the key properties of CID 160533905?

CID 160533905 has a molecular weight of 1918.85 g/mol, XLogP of 14.68, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160533905 is sourced from PubChem (CID 160533905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).