CID 168983147

C51H65F3N9O9Si2 — CID 168983147

About CID 168983147

CID 168983147 (PubChem CID 168983147) has the molecular formula C51H65F3N9O9Si2 and a molecular weight of 1061.30 g/mol.

Molecular Properties

• Compound Name: CID 168983147
• PubChem CID: 168983147
• Molecular Formula: C51H65F3N9O9Si2
• Molecular Weight: 1061.30 g/mol
• Exact Mass: 1060.44
• IUPAC Name: —
• SMILES: C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[Si](C(=O)N[C@H]3Cc4coc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N[Si]4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C51H65F3N9O9Si2/c1-9-41(64)61-22-23-72-50(28-61)16-20-60(21-17-50)48(68)59(7)74(31(2)3)47(67)57-38-25-34-27-70-44(56-34)33-14-15-39-36(24-33)37(26-49(5,6)30-71-46(66)40-13-11-19-63(45(38)65)58-73-40)43(62(39)29-51(52,53)54)35-12-10-18-55-42(35)32(4)69-8/h9-10,12,14-15,18,24,27,31-32,38,40,58H,1,11,13,16-17,19-23,25-26,28-30H2,2-8H3,(H,57,67)/t32-,38-,40-/m0/s1
• InChIKey: AMLNCCLFSIHXRX-GHFPZNKLSA-N
• XLogP: 6.82
• TPSA: 193.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.30
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 168983147?

The IUPAC name of CID 168983147 (CID 168983147) is not available.

What is the SMILES notation for CID 168983147?

The canonical SMILES for CID 168983147 is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[Si](C(=O)N[C@H]3Cc4coc(n4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]4CCCN(N[Si]4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of CID 168983147?

The InChIKey is AMLNCCLFSIHXRX-GHFPZNKLSA-N. The full InChI is InChI=1S/C51H65F3N9O9Si2/c1-9-41(64)61-22-23-72-50(28-61)16-20-60(21-17-50)48(68)59(7)74(31(2)3)47(67)57-38-25-34-27-70-44(56-34)33-14-15-39-36(24-33)37(26-49(5,6)30-71-46(66)40-13-11-19-63(45(38)65)58-73-40)43(62(39)29-51(52,53)54)35-12-10-18-55-42(35)32(4)69-8/h9-10,12,14-15,18,24,27,31-32,38,40,58H,1,11,13,16-17,19-23,25-26,28-30H2,2-8H3,(H,57,67)/t32-,38-,40-/m0/s1.

What are the key properties of CID 168983147?

CID 168983147 has a molecular weight of 1061.30 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168983147 is sourced from PubChem (CID 168983147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).