phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane

C59H38N6P2Se2 — CID 140863476

About phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane

phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane (PubChem CID 140863476) has the molecular formula C59H38N6P2Se2 and a molecular weight of 1050.86 g/mol. Its IUPAC name is phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane
• PubChem CID: 140863476
• Molecular Formula: C59H38N6P2Se2
• Molecular Weight: 1050.86 g/mol
• Exact Mass: 1052.10
• IUPAC Name: phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane
• SMILES: [Se]=P(c1ccccc1)(c1ccncc1)c1ccc(-c2ccc3nc4c5ccc6ccccc6c5c5ccc(-c6cnc7cc(P(=[Se])(c8ccccc8)c8ccncc8)ccc7c6)cc5n4c3c2)nc1
• InChI: InChI=1S/C59H38N6P2Se2/c68-66(44-10-3-1-4-11-44,46-25-29-60-30-26-46)48-19-15-41-33-43(37-62-55(41)36-48)40-17-21-51-56(34-40)65-57-35-42(18-23-54(57)64-59(65)52-22-16-39-9-7-8-14-50(39)58(51)52)53-24-20-49(38-63-53)67(69,45-12-5-2-6-13-45)47-27-31-61-32-28-47/h1-38H
• InChIKey: IHKWXIHSCZZQLE-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.86
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane?

The IUPAC name of phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane (CID 140863476) is phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane.

What is the SMILES notation for phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane?

The canonical SMILES for phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccncc1)c1ccc(-c2ccc3nc4c5ccc6ccccc6c5c5ccc(-c6cnc7cc(P(=[Se])(c8ccccc8)c8ccncc8)ccc7c6)cc5n4c3c2)nc1.

What is the InChIKey of phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane?

The InChIKey is IHKWXIHSCZZQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N6P2Se2/c68-66(44-10-3-1-4-11-44,46-25-29-60-30-26-46)48-19-15-41-33-43(37-62-55(41)36-48)40-17-21-51-56(34-40)65-57-35-42(18-23-54(57)64-59(65)52-22-16-39-9-7-8-14-50(39)58(51)52)53-24-20-49(38-63-53)67(69,45-12-5-2-6-13-45)47-27-31-61-32-28-47/h1-38H.

What are the key properties of phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane?

phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane has a molecular weight of 1050.86 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[3-[7-[5-[phenyl(pyridin-4-yl)phosphinoselenoyl]-2-pyridinyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]quinolin-7-yl]-pyridin-4-yl-selanylidene-λ5-phosphane is sourced from PubChem (CID 140863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).