CID 169426279

C149H211BN7O28Si5 — CID 169426279

About CID 169426279

CID 169426279 (PubChem CID 169426279) has the molecular formula C149H211BN7O28Si5 and a molecular weight of 2700.60 g/mol.

Molecular Properties

• Compound Name: CID 169426279
• PubChem CID: 169426279
• Molecular Formula: C149H211BN7O28Si5
• Molecular Weight: 2700.60 g/mol
• Exact Mass: 2698.43
• IUPAC Name: —
• SMILES: C.C.C1CCOC1.C=C(C)C(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.C=C(C)[C@@H](O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.C=C(C)[C@H](O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.CC(C)(C)[Si](C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CON(C)C(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1.[B].[H][2H]
• InChI: InChI=1S/2C26H37NO4Si.C26H35NO4Si.C25H36N2O5Si.C23H31NO5Si.C17H17NO5.C4H8O.2CH4.B.H2/c3*1-19(2)24(28)23(27-25(29)30-18-21-11-9-8-10-12-21)17-20-13-15-22(16-14-20)31-32(6,7)26(3,4)5;1-25(2,3)33(6,7)32-21-15-13-19(14-16-21)17-22(23(28)27(4)30-5)26-24(29)31-18-20-11-9-8-10-12-20;1-23(2,3)30(4,5)29-19-13-11-17(12-14-19)15-20(21(25)26)24-22(27)28-16-18-9-7-6-8-10-18;19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13;1-2-4-5-3-1;;;;/h2*8-16,23-24,28H,1,17-18H2,2-7H3,(H,27,29);8-16,23H,1,17-18H2,2-7H3,(H,27,29);8-16,22H,17-18H2,1-7H3,(H,26,29);6-14,20H,15-16H2,1-5H3,(H,24,27)(H,25,26);1-9,15,19H,10-11H2,(H,18,22)(H,20,21);1-4H2;2*1H4;;1H/t2*23?,24-;;;;;;;;;/m10........./s1/i;;;;;;;;;;1+1
• InChIKey: POHODYYOJBNJCZ-XDJBPWFCSA-N
• XLogP: 31.91
• TPSA: 467.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 50
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2700.60
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169426279?

The IUPAC name of CID 169426279 (CID 169426279) is not available.

What is the SMILES notation for CID 169426279?

The canonical SMILES for CID 169426279 is C.C.C1CCOC1.C=C(C)C(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.C=C(C)[C@@H](O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.C=C(C)[C@H](O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.CC(C)(C)[Si](C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CON(C)C(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)OCc1ccccc1.O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1.[B].[H][2H].

What is the InChIKey of CID 169426279?

The InChIKey is POHODYYOJBNJCZ-XDJBPWFCSA-N. The full InChI is InChI=1S/2C26H37NO4Si.C26H35NO4Si.C25H36N2O5Si.C23H31NO5Si.C17H17NO5.C4H8O.2CH4.B.H2/c3*1-19(2)24(28)23(27-25(29)30-18-21-11-9-8-10-12-21)17-20-13-15-22(16-14-20)31-32(6,7)26(3,4)5;1-25(2,3)33(6,7)32-21-15-13-19(14-16-21)17-22(23(28)27(4)30-5)26-24(29)31-18-20-11-9-8-10-12-20;1-23(2,3)30(4,5)29-19-13-11-17(12-14-19)15-20(21(25)26)24-22(27)28-16-18-9-7-6-8-10-18;19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13;1-2-4-5-3-1;;;;/h2*8-16,23-24,28H,1,17-18H2,2-7H3,(H,27,29);8-16,23H,1,17-18H2,2-7H3,(H,27,29);8-16,22H,17-18H2,1-7H3,(H,26,29);6-14,20H,15-16H2,1-5H3,(H,24,27)(H,25,26);1-9,15,19H,10-11H2,(H,18,22)(H,20,21);1-4H2;2*1H4;;1H/t2*23?,24-;;;;;;;;;/m10........./s1/i;;;;;;;;;;1+1.

What are the key properties of CID 169426279?

CID 169426279 has a molecular weight of 2700.60 g/mol, XLogP of 31.91, 50 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169426279 is sourced from PubChem (CID 169426279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).