CID 157078232

C115H124B4N18O14S3+4 — CID 157078232

About CID 157078232

CID 157078232 (PubChem CID 157078232) has the molecular formula C115H124B4N18O14S3+4 and a molecular weight of 2121.82 g/mol.

Molecular Properties

• Compound Name: CID 157078232
• PubChem CID: 157078232
• Molecular Formula: C115H124B4N18O14S3+4
• Molecular Weight: 2121.82 g/mol
• Exact Mass: 2120.91
• IUPAC Name: —
• SMILES: CCC[n+]1c(/C=C/c2ccc(N(CC)CC)c3nonc23)sc2ccccc21.[B]CC(=O)NCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)c3nonc23)cc1.[B]CC(=O)OCCN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3oc2=O)cc1.[B]CC(=O)OCC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.[B]CC(=O)OCC[n+]1c(/C=C/c2ccc(N(CC)CC)c3nonc23)sc2ccccc21
• InChI: InChI=1S/C26H26BN2O4S.C23H24BN4O3S.C23H24BN3O4.C22H25N4OS.C21H24BN5O2/c1-3-28(4-2)20-11-9-18-15-19(26(31)33-22(18)16-20)10-12-24-29(13-14-32-25(30)17-27)21-7-5-6-8-23(21)34-24;1-3-27(4-2)18-11-9-16(22-23(18)26-31-25-22)10-12-20-28(13-14-30-21(29)15-24)17-7-5-6-8-19(17)32-20;1-26(2)18-9-11-19-21(14-18)31-23(29)20(25-19)10-6-16-4-7-17(8-5-16)27(3)12-13-30-22(28)15-24;1-4-15-26-17-9-7-8-10-19(17)28-20(26)14-12-16-11-13-18(25(5-2)6-3)22-21(16)23-27-24-22;1-3-27(4-2)18-8-7-17(20-21(18)25-29-24-20)6-5-16-9-12-26(13-10-16)14-11-23-19(28)15-22/h5-12,15-16H,3-4,13-14,17H2,1-2H3;5-12H,3-4,13-15H2,1-2H3;4-11,14H,12-13,15H2,1-3H3;7-14H,4-6,15H2,1-3H3;5-10,12-13H,3-4,11,14-15H2,1-2H3/q2*+1;;+1;/p+1/b;;10-6+
• InChIKey: NUZHIRAZBDWCBA-WZIADRLASA-O
• XLogP: 18.69
• TPSA: 333.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.82
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157078232?

The IUPAC name of CID 157078232 (CID 157078232) is not available.

What is the SMILES notation for CID 157078232?

The canonical SMILES for CID 157078232 is CCC[n+]1c(/C=C/c2ccc(N(CC)CC)c3nonc23)sc2ccccc21.[B]CC(=O)NCC[n+]1ccc(/C=C/c2ccc(N(CC)CC)c3nonc23)cc1.[B]CC(=O)OCCN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3oc2=O)cc1.[B]CC(=O)OCC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.[B]CC(=O)OCC[n+]1c(/C=C/c2ccc(N(CC)CC)c3nonc23)sc2ccccc21.

What is the InChIKey of CID 157078232?

The InChIKey is NUZHIRAZBDWCBA-WZIADRLASA-O. The full InChI is InChI=1S/C26H26BN2O4S.C23H24BN4O3S.C23H24BN3O4.C22H25N4OS.C21H24BN5O2/c1-3-28(4-2)20-11-9-18-15-19(26(31)33-22(18)16-20)10-12-24-29(13-14-32-25(30)17-27)21-7-5-6-8-23(21)34-24;1-3-27(4-2)18-11-9-16(22-23(18)26-31-25-22)10-12-20-28(13-14-30-21(29)15-24)17-7-5-6-8-19(17)32-20;1-26(2)18-9-11-19-21(14-18)31-23(29)20(25-19)10-6-16-4-7-17(8-5-16)27(3)12-13-30-22(28)15-24;1-4-15-26-17-9-7-8-10-19(17)28-20(26)14-12-16-11-13-18(25(5-2)6-3)22-21(16)23-27-24-22;1-3-27(4-2)18-8-7-17(20-21(18)25-29-24-20)6-5-16-9-12-26(13-10-16)14-11-23-19(28)15-22/h5-12,15-16H,3-4,13-14,17H2,1-2H3;5-12H,3-4,13-15H2,1-2H3;4-11,14H,12-13,15H2,1-3H3;7-14H,4-6,15H2,1-3H3;5-10,12-13H,3-4,11,14-15H2,1-2H3/q2*+1;;+1;/p+1/b;;10-6+;;.

What are the key properties of CID 157078232?

CID 157078232 has a molecular weight of 2121.82 g/mol, XLogP of 18.69, 42 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157078232 is sourced from PubChem (CID 157078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).