diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane

C46H30N3PSe — CID 140863514

About diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane

diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane (PubChem CID 140863514) has the molecular formula C46H30N3PSe and a molecular weight of 734.70 g/mol. Its IUPAC name is diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane
• PubChem CID: 140863514
• Molecular Formula: C46H30N3PSe
• Molecular Weight: 734.70 g/mol
• Exact Mass: 735.13
• IUPAC Name: diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane
• SMILES: [Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccc(-c5ccccc5)cc4n32)cn1
• InChI: InChI=1S/C46H30N3PSe/c51-50(36-15-6-2-7-16-36,37-17-8-3-9-18-37)44-27-23-35(30-47-44)33-22-26-42-40(28-33)39-24-20-32-14-10-11-19-38(32)45(39)46-48-41-25-21-34(29-43(41)49(42)46)31-12-4-1-5-13-31/h1-30H
• InChIKey: GLEOJFZMRSOQKU-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.70
LogP ≤ 5	10.05
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 diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane?

The IUPAC name of diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane (CID 140863514) is diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane.

What is the SMILES notation for diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane?

The canonical SMILES for diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccc(-c5ccccc5)cc4n32)cn1.

What is the InChIKey of diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane?

The InChIKey is GLEOJFZMRSOQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N3PSe/c51-50(36-15-6-2-7-16-36,37-17-8-3-9-18-37)44-27-23-35(30-47-44)33-22-26-42-40(28-33)39-24-20-32-14-10-11-19-38(32)45(39)46-48-41-25-21-34(29-43(41)49(42)46)31-12-4-1-5-13-31/h1-30H.

What are the key properties of diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane?

diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane has a molecular weight of 734.70 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[5-(7-phenyl-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-14-yl)-2-pyridinyl]-selanylidene-λ5-phosphane is sourced from PubChem (CID 140863514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).