CID 159896945

C93H127BN11O9Si — CID 159896945

About CID 159896945

CID 159896945 (PubChem CID 159896945) has the molecular formula C93H127BN11O9Si and a molecular weight of 1582.00 g/mol.

Molecular Properties

• Compound Name: CID 159896945
• PubChem CID: 159896945
• Molecular Formula: C93H127BN11O9Si
• Molecular Weight: 1582.00 g/mol
• Exact Mass: 1580.97
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CC(C)c1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)[nH]n1.CC(C)c1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)[nH]n1.CNCc1cc(C(C)C)n[nH]1.[B]
• InChI: InChI=1S/C30H43NO5Si.C28H35N3O2.C27H34N4O2.C8H15N3.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-19(2)26-17-25(29-30-26)18-31(3)28(33)23-12-9-20(10-13-23)15-21-11-14-24(16-21)27(32)22-7-5-4-6-8-22;1-18(2)25-16-23(29-30-25)17-31(3)27(33)21-11-9-19(10-12-21)15-22-13-14-24(28-22)26(32)20-7-5-4-6-8-20;1-6(2)8-4-7(5-9-3)10-11-8;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);4-10,12-13,17,19,21,24,27,32H,11,14-16,18H2,1-3H3,(H,29,30);4-12,16,18,22,24,26,28,32H,13-15,17H2,1-3H3,(H,29,30);4,6,9H,5H2,1-3H3,(H,10,11);/t24-,25+,26+;21-,24-,27+;22-,24+,26+;;/m000../s1
• InChIKey: AOVSGVSWBUPIGV-BUKKXUNDSA-N
• XLogP: 18.03
• TPSA: 267.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.00
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159896945?

The IUPAC name of CID 159896945 (CID 159896945) is not available.

What is the SMILES notation for CID 159896945?

The canonical SMILES for CID 159896945 is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CC(C)c1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)[nH]n1.CC(C)c1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)[nH]n1.CNCc1cc(C(C)C)n[nH]1.[B].

What is the InChIKey of CID 159896945?

The InChIKey is AOVSGVSWBUPIGV-BUKKXUNDSA-N. The full InChI is InChI=1S/C30H43NO5Si.C28H35N3O2.C27H34N4O2.C8H15N3.B/c1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;1-19(2)26-17-25(29-30-26)18-31(3)28(33)23-12-9-20(10-13-23)15-21-11-14-24(16-21)27(32)22-7-5-4-6-8-22;1-18(2)25-16-23(29-30-25)17-31(3)27(33)21-11-9-19(10-12-21)15-22-13-14-24(28-22)26(32)20-7-5-4-6-8-20;1-6(2)8-4-7(5-9-3)10-11-8;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);4-10,12-13,17,19,21,24,27,32H,11,14-16,18H2,1-3H3,(H,29,30);4-12,16,18,22,24,26,28,32H,13-15,17H2,1-3H3,(H,29,30);4,6,9H,5H2,1-3H3,(H,10,11);/t24-,25+,26+;21-,24-,27+;22-,24+,26+;;/m000../s1.

What are the key properties of CID 159896945?

CID 159896945 has a molecular weight of 1582.00 g/mol, XLogP of 18.03, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159896945 is sourced from PubChem (CID 159896945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).