CID 160623720

C29H43BN3O6P — CID 160623720

About CID 160623720

CID 160623720 (PubChem CID 160623720) has the molecular formula C29H43BN3O6P and a molecular weight of 571.46 g/mol.

Molecular Properties

• Compound Name: CID 160623720
• PubChem CID: 160623720
• Molecular Formula: C29H43BN3O6P
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.30
• IUPAC Name: —
• SMILES: [B][C@@H]1O[C@H](CC)[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C1OCCCCCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H43BN3O6P/c1-7-24-25(39-40(37-19-16-31-6)33(20(2)3)21(4)5)26(27(30)38-24)36-18-13-9-8-12-17-32-28(34)22-14-10-11-15-23(22)29(32)35/h10-11,14-15,20-21,24-27H,7-9,12-13,16-19H2,1-5H3/t24-,25+,26?,27-,40?/m1/s1
• InChIKey: REUDWZRUWPCFLM-REAXUEJASA-N
• XLogP: 5.20
• TPSA: 81.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160623720?

The IUPAC name of CID 160623720 (CID 160623720) is not available.

What is the SMILES notation for CID 160623720?

The canonical SMILES for CID 160623720 is [B][C@@H]1O[C@H](CC)[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C1OCCCCCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of CID 160623720?

The InChIKey is REUDWZRUWPCFLM-REAXUEJASA-N. The full InChI is InChI=1S/C29H43BN3O6P/c1-7-24-25(39-40(37-19-16-31-6)33(20(2)3)21(4)5)26(27(30)38-24)36-18-13-9-8-12-17-32-28(34)22-14-10-11-15-23(22)29(32)35/h10-11,14-15,20-21,24-27H,7-9,12-13,16-19H2,1-5H3/t24-,25+,26?,27-,40?/m1/s1.

What are the key properties of CID 160623720?

CID 160623720 has a molecular weight of 571.46 g/mol, XLogP of 5.20, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160623720 is sourced from PubChem (CID 160623720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).