CID 91149814

C51H68B2N4O8S — CID 91149814

About CID 91149814

CID 91149814 (PubChem CID 91149814) has the molecular formula C51H68B2N4O8S and a molecular weight of 918.82 g/mol.

Molecular Properties

• Compound Name: CID 91149814
• PubChem CID: 91149814
• Molecular Formula: C51H68B2N4O8S
• Molecular Weight: 918.82 g/mol
• Exact Mass: 918.49
• IUPAC Name: —
• SMILES: CCCS.C[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.C[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
• InChI: InChI=1S/2C24H30BN2O4.C3H8S/c2*1-25-27(3)20(28)15-13-22-8-9-24(15,30-5)21-23(22)10-11-26(2)17(22)12-14-6-7-16(29-4)19(31-21)18(14)23;1-2-3-4/h2*6-9,15,17,21H,10-13H2,1-5H3;4H,2-3H2,1H3/t2*15-,17-,21?,22-,23+,24?;/m11./s1
• InChIKey: FFEYPHFOURYRSM-NUESONMNSA-N
• XLogP: 5.41
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.82
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 91149814?

The IUPAC name of CID 91149814 (CID 91149814) is not available.

What is the SMILES notation for CID 91149814?

The canonical SMILES for CID 91149814 is CCCS.C[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.C[B]N(C)C(=O)[C@H]1C[C@@]23C=CC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.

What is the InChIKey of CID 91149814?

The InChIKey is FFEYPHFOURYRSM-NUESONMNSA-N. The full InChI is InChI=1S/2C24H30BN2O4.C3H8S/c2*1-25-27(3)20(28)15-13-22-8-9-24(15,30-5)21-23(22)10-11-26(2)17(22)12-14-6-7-16(29-4)19(31-21)18(14)23;1-2-3-4/h2*6-9,15,17,21H,10-13H2,1-5H3;4H,2-3H2,1H3/t2*15-,17-,21?,22-,23+,24?;/m11./s1.

What are the key properties of CID 91149814?

CID 91149814 has a molecular weight of 918.82 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 91149814 is sourced from PubChem (CID 91149814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).