CID 88936781

C29H42BN5O4Si — CID 88936781

About CID 88936781

CID 88936781 (PubChem CID 88936781) has the molecular formula C29H42BN5O4Si and a molecular weight of 563.58 g/mol.

Molecular Properties

• Compound Name: CID 88936781
• PubChem CID: 88936781
• Molecular Formula: C29H42BN5O4Si
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.31
• IUPAC Name: —
• SMILES: [B]c1ccc(-c2cnc([C@]3(C)CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)c2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C29H42BN5O4Si/c1-19(2)24(33-28(37)38-4)26(36)35-13-8-12-29(35,3)27-31-17-23(32-27)21-9-10-22(30)20-11-14-34(25(20)21)18-39-15-16-40(5,6)7/h9-11,14,17,19,24H,8,12-13,15-16,18H2,1-7H3,(H,31,32)(H,33,37)/t24-,29-/m0/s1
• InChIKey: QEVBGXMBKQBPDY-OUTSHDOLSA-N
• XLogP: 4.36
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 88936781?

The IUPAC name of CID 88936781 (CID 88936781) is not available.

What is the SMILES notation for CID 88936781?

The canonical SMILES for CID 88936781 is [B]c1ccc(-c2cnc([C@]3(C)CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)c2c1ccn2COCC[Si](C)(C)C.

What is the InChIKey of CID 88936781?

The InChIKey is QEVBGXMBKQBPDY-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H42BN5O4Si/c1-19(2)24(33-28(37)38-4)26(36)35-13-8-12-29(35,3)27-31-17-23(32-27)21-9-10-22(30)20-11-14-34(25(20)21)18-39-15-16-40(5,6)7/h9-11,14,17,19,24H,8,12-13,15-16,18H2,1-7H3,(H,31,32)(H,33,37)/t24-,29-/m0/s1.

What are the key properties of CID 88936781?

CID 88936781 has a molecular weight of 563.58 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88936781 is sourced from PubChem (CID 88936781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).