CID 157100162

C116H128F4N26O14S2 — CID 157100162

About CID 157100162

CID 157100162 (PubChem CID 157100162) has the molecular formula C116H128F4N26O14S2 and a molecular weight of 2250.59 g/mol.

Molecular Properties

• Compound Name: CID 157100162
• PubChem CID: 157100162
• Molecular Formula: C116H128F4N26O14S2
• Molecular Weight: 2250.59 g/mol
• Exact Mass: 2248.95
• IUPAC Name: —
• SMILES: CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(/C=C/S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.N.N#N.N/N=N/N.[N-]=[N+]=N
• InChI: InChI=1S/C30H33FN4O4S.C30H31FN4O4S.C28H29FN4O3.C28H27FN4O3.H4N4.HN3.N2.H3N/c2*1-4-38-27-16-22(5-10-26(27)34-18-21(2)32-20-34)15-23-17-29(11-12-29)19-35-28(23)33-39-30(35,13-14-40(3,36)37)24-6-8-25(31)9-7-24;2*1-3-35-25-13-20(4-9-24(25)32-15-19(2)30-18-32)12-21-14-27(10-11-27)16-33-26(21)31-36-28(33,17-34)22-5-7-23(29)8-6-22;1-3-4-2;1-3-2;1-2;/h5-10,15-16,18,20H,4,11-14,17,19H2,1-3H3;5-10,13-16,18,20H,4,11-12,17,19H2,1-3H3;4-9,12-13,15,18,34H,3,10-11,14,16-17H2,1-2H3;4-9,12-13,15,17-18H,3,10-11,14,16H2,1-2H3;(H2,1,4)(H2,2,3);1H;;1H3/b23-15+;14-13+,23-15+;2*21-12+
• InChIKey: JCBOXZYOGGBVJV-SWDMMUQASA-N
• XLogP: 20.58
• TPSA: 532.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2250.59
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157100162?

The IUPAC name of CID 157100162 (CID 157100162) is not available.

What is the SMILES notation for CID 157100162?

The canonical SMILES for CID 157100162 is CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(/C=C/S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.N.N#N.N/N=N/N.[N-]=[N+]=N.

What is the InChIKey of CID 157100162?

The InChIKey is JCBOXZYOGGBVJV-SWDMMUQASA-N. The full InChI is InChI=1S/C30H33FN4O4S.C30H31FN4O4S.C28H29FN4O3.C28H27FN4O3.H4N4.HN3.N2.H3N/c2*1-4-38-27-16-22(5-10-26(27)34-18-21(2)32-20-34)15-23-17-29(11-12-29)19-35-28(23)33-39-30(35,13-14-40(3,36)37)24-6-8-25(31)9-7-24;2*1-3-35-25-13-20(4-9-24(25)32-15-19(2)30-18-32)12-21-14-27(10-11-27)16-33-26(21)31-36-28(33,17-34)22-5-7-23(29)8-6-22;1-3-4-2;1-3-2;1-2;/h5-10,15-16,18,20H,4,11-14,17,19H2,1-3H3;5-10,13-16,18,20H,4,11-12,17,19H2,1-3H3;4-9,12-13,15,18,34H,3,10-11,14,16-17H2,1-2H3;4-9,12-13,15,17-18H,3,10-11,14,16H2,1-2H3;(H2,1,4)(H2,2,3);1H;;1H3/b23-15+;14-13+,23-15+;2*21-12+;;;;.

What are the key properties of CID 157100162?

CID 157100162 has a molecular weight of 2250.59 g/mol, XLogP of 20.58, 27 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157100162 is sourced from PubChem (CID 157100162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).