8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

C24H26N4O12P2 — CID 146352168

About 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (PubChem CID 146352168) has the molecular formula C24H26N4O12P2 and a molecular weight of 624.44 g/mol. Its IUPAC name is 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.

Molecular Properties

• Compound Name: 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
• PubChem CID: 146352168
• Molecular Formula: C24H26N4O12P2
• Molecular Weight: 624.44 g/mol
• Exact Mass: 624.10
• IUPAC Name: 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
• SMILES: O=P1(O)OCC2OC(n3cnc4ccccc43)C(OP(=O)(O)OCC3OC(n4cnc5ccccc54)C(O1)C3O)C2O
• InChI: InChI=1S/C24H26N4O12P2/c29-19-17-9-35-42(33,34)40-22-20(30)18(38-24(22)28-12-26-14-6-2-4-8-16(14)28)10-36-41(31,32)39-21(19)23(37-17)27-11-25-13-5-1-3-7-15(13)27/h1-8,11-12,17-24,29-30H,9-10H2,(H,31,32)(H,33,34)
• InChIKey: KDUQSDSULFREMD-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 206.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.44
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The IUPAC name of 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (CID 146352168) is 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.

What is the SMILES notation for 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The canonical SMILES for 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is O=P1(O)OCC2OC(n3cnc4ccccc43)C(OP(=O)(O)OCC3OC(n4cnc5ccccc54)C(O1)C3O)C2O.

What is the InChIKey of 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The InChIKey is KDUQSDSULFREMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O12P2/c29-19-17-9-35-42(33,34)40-22-20(30)18(38-24(22)28-12-26-14-6-2-4-8-16(14)28)10-36-41(31,32)39-21(19)23(37-17)27-11-25-13-5-1-3-7-15(13)27/h1-8,11-12,17-24,29-30H,9-10H2,(H,31,32)(H,33,34).

What are the key properties of 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol has a molecular weight of 624.44 g/mol, XLogP of 1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8,16-bis(benzimidazol-1-yl)-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is sourced from PubChem (CID 146352168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).