18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C53H37N2OP — CID 166584580

About 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584580) has the molecular formula C53H37N2OP and a molecular weight of 748.87 g/mol. Its IUPAC name is 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584580
• Molecular Formula: C53H37N2OP
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.26
• IUPAC Name: 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: CP(C)(=O)c1c2ccccc2c(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c34)cc2)c2ccccc12
• InChI: InChI=1S/C53H37N2OP/c1-57(2,56)53-41-21-11-9-19-39(41)49(40-20-10-12-22-42(40)53)35-27-25-34(26-28-35)37-29-30-43-46(33-37)54-52(36-15-5-3-6-16-36)45-31-32-48-51(50(43)45)44-23-13-14-24-47(44)55(48)38-17-7-4-8-18-38/h3-33H,1-2H3
• InChIKey: YAHOUMNVKUATHV-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 166584580) is 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is CP(C)(=O)c1c2ccccc2c(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c34)cc2)c2ccccc12.

What is the InChIKey of 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is YAHOUMNVKUATHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N2OP/c1-57(2,56)53-41-21-11-9-19-39(41)49(40-20-10-12-22-42(40)53)35-27-25-34(26-28-35)37-29-30-43-46(33-37)54-52(36-15-5-3-6-16-36)45-31-32-48-51(50(43)45)44-23-13-14-24-47(44)55(48)38-17-7-4-8-18-38/h3-33H,1-2H3.

What are the key properties of 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 748.87 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(10-dimethylphosphorylanthracen-9-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).