(13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane

C51H34N2P2SSe — CID 154586330

About (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane

(13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 154586330) has the molecular formula C51H34N2P2SSe and a molecular weight of 847.82 g/mol. Its IUPAC name is (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 154586330
• Molecular Formula: C51H34N2P2SSe
• Molecular Weight: 847.82 g/mol
• Exact Mass: 848.11
• IUPAC Name: (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccc2ccccc2c1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=[Se])(c4ccccc4)c4ccccc4)cc3n21
• InChI: InChI=1S/C51H34N2P2SSe/c56-54(38-17-4-1-5-18-38,41-26-24-35-14-10-11-16-37(35)32-41)42-28-31-48-47(33-42)52-51-50-44-23-13-12-15-36(44)25-29-46(50)45-30-27-43(34-49(45)53(48)51)55(57,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H
• InChIKey: DZGXBQRPCVOKTH-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.82
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane (CID 154586330) is (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc2ccccc2c1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=[Se])(c4ccccc4)c4ccccc4)cc3n21.

What is the InChIKey of (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane?

The InChIKey is DZGXBQRPCVOKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2P2SSe/c56-54(38-17-4-1-5-18-38,41-26-24-35-14-10-11-16-37(35)32-41)42-28-31-48-47(33-42)52-51-50-44-23-13-12-15-36(44)25-29-46(50)45-30-27-43(34-49(45)53(48)51)55(57,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H.

What are the key properties of (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane?

(13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 847.82 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13-diphenylphosphinoselenoyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 154586330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).