diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane

C56H36NPS — CID 146615788

About diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane

diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane (PubChem CID 146615788) has the molecular formula C56H36NPS and a molecular weight of 785.95 g/mol. Its IUPAC name is diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane.

Molecular Properties

• Compound Name: diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane
• PubChem CID: 146615788
• Molecular Formula: C56H36NPS
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.23
• IUPAC Name: diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane
• SMILES: c1ccc(-c2nc3cc(-c4ccc(P(c5ccccc5)c5ccccc5)cc4)ccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C56H36NPS/c1-4-16-38(17-5-1)55-47-35-46-43-22-10-11-23-48(43)56(49-24-12-14-26-53(49)59-54-27-15-13-25-50(54)56)51(46)36-45(47)44-33-30-39(34-52(44)57-55)37-28-31-42(32-29-37)58(40-18-6-2-7-19-40)41-20-8-3-9-21-41/h1-36H
• InChIKey: LFUNALCQSPTSPT-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane?

The IUPAC name of diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane (CID 146615788) is diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane.

What is the SMILES notation for diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane?

The canonical SMILES for diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane is c1ccc(-c2nc3cc(-c4ccc(P(c5ccccc5)c5ccccc5)cc4)ccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3Sc3ccccc32)cc1.

What is the InChIKey of diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane?

The InChIKey is LFUNALCQSPTSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36NPS/c1-4-16-38(17-5-1)55-47-35-46-43-22-10-11-23-48(43)56(49-24-12-14-26-53(49)59-54-27-15-13-25-50(54)56)51(46)36-45(47)44-33-30-39(34-52(44)57-55)37-28-31-42(32-29-37)58(40-18-6-2-7-19-40)41-20-8-3-9-21-41/h1-36H.

What are the key properties of diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane?

diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane has a molecular weight of 785.95 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane is sourced from PubChem (CID 146615788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).