(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene

C34H38N2P2 — CID 135031957

About (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene

(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene (PubChem CID 135031957) has the molecular formula C34H38N2P2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene.

Molecular Properties

• Compound Name: (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene
• PubChem CID: 135031957
• Molecular Formula: C34H38N2P2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene
• SMILES: c1ccc([P@@]2CC[P@@](c3ccccc3)c3ccccc3CN[C@H]3CCCC[C@@H]3NCc3ccccc32)cc1
• InChI: InChI=1S/C34H38N2P2/c1-3-15-29(16-4-1)37-23-24-38(30-17-5-2-6-18-30)34-22-12-8-14-28(34)26-36-32-20-10-9-19-31(32)35-25-27-13-7-11-21-33(27)37/h1-8,11-18,21-22,31-32,35-36H,9-10,19-20,23-26H2/t31-,32-,37-,38+/m0/s1
• InChIKey: UDAAAYSFAAAFMD-HCBCFAOASA-N
• XLogP: 5.76
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene?

The IUPAC name of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene (CID 135031957) is (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene.

What is the SMILES notation for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene?

The canonical SMILES for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene is c1ccc([P@@]2CC[P@@](c3ccccc3)c3ccccc3CN[C@H]3CCCC[C@@H]3NCc3ccccc32)cc1.

What is the InChIKey of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene?

The InChIKey is UDAAAYSFAAAFMD-HCBCFAOASA-N. The full InChI is InChI=1S/C34H38N2P2/c1-3-15-29(16-4-1)37-23-24-38(30-17-5-2-6-18-30)34-22-12-8-14-28(34)26-36-32-20-10-9-19-31(32)35-25-27-13-7-11-21-33(27)37/h1-8,11-18,21-22,31-32,35-36H,9-10,19-20,23-26H2/t31-,32-,37-,38+/m0/s1.

What are the key properties of (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene?

(4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene has a molecular weight of 536.64 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9S)-18,21-diphenyl-3,10-diaza-18,21-diphosphatetracyclo[20.4.0.04,9.012,17]hexacosa-1(26),12,14,16,22,24-hexaene is sourced from PubChem (CID 135031957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).