13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene

C51H37NO2P2S3 — CID 129164036

About 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene

13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene (PubChem CID 129164036) has the molecular formula C51H37NO2P2S3 and a molecular weight of 854.01 g/mol. Its IUPAC name is 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
• PubChem CID: 129164036
• Molecular Formula: C51H37NO2P2S3
• Molecular Weight: 854.01 g/mol
• Exact Mass: 853.15
• IUPAC Name: 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
• SMILES: CP(C)(=O)c1ccc(-c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3cc(-c5csc6c5sc5cc(-c7cccc(P(C)(C)=O)c7)sc56)ccc34)cc2)cc1
• InChI: InChI=1S/C51H37NO2P2S3/c1-55(2,53)37-21-16-31(17-22-37)30-12-14-33(15-13-30)46-41-24-18-32-8-5-6-11-39(32)47(41)52-48-40-23-19-35(26-34(40)20-25-42(46)48)43-29-57-51-49(43)59-45-28-44(58-50(45)51)36-9-7-10-38(27-36)56(3,4)54/h5-29H,1-4H3
• InChIKey: UIIXWTLTGGNYBC-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 47.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.01
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene?

The IUPAC name of 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene (CID 129164036) is 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene.

What is the SMILES notation for 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene?

The canonical SMILES for 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene is CP(C)(=O)c1ccc(-c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3cc(-c5csc6c5sc5cc(-c7cccc(P(C)(C)=O)c7)sc56)ccc34)cc2)cc1.

What is the InChIKey of 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene?

The InChIKey is UIIXWTLTGGNYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NO2P2S3/c1-55(2,53)37-21-16-31(17-22-37)30-12-14-33(15-13-30)46-41-24-18-32-8-5-6-11-39(32)47(41)52-48-40-23-19-35(26-34(40)20-25-42(46)48)43-29-57-51-49(43)59-45-28-44(58-50(45)51)36-9-7-10-38(27-36)56(3,4)54/h5-29H,1-4H3.

What are the key properties of 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene?

13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene has a molecular weight of 854.01 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-dimethylphosphorylphenyl)phenyl]-7-[10-(3-dimethylphosphorylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 129164036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).