[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane

C48H30N3PSe — CID 140863509

About [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane

[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane (PubChem CID 140863509) has the molecular formula C48H30N3PSe and a molecular weight of 758.72 g/mol. Its IUPAC name is [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane
• PubChem CID: 140863509
• Molecular Formula: C48H30N3PSe
• Molecular Weight: 758.72 g/mol
• Exact Mass: 759.13
• IUPAC Name: [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane
• SMILES: [Se]=P(c1ccccc1)(c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)nc1)c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C48H30N3PSe/c53-52(34-13-2-1-3-14-34,46-29-31-12-4-5-15-36(31)38-16-6-8-18-40(38)46)35-24-27-43(49-30-35)33-23-25-37-32(28-33)22-26-41-39-17-7-9-19-42(39)48-50-44-20-10-11-21-45(44)51(48)47(37)41/h1-30H
• InChIKey: ICVXBQUQKDMXHJ-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.72
LogP ≤ 5	10.69
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 [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane?

The IUPAC name of [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane (CID 140863509) is [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane.

What is the SMILES notation for [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane?

The canonical SMILES for [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)nc1)c1cc2ccccc2c2ccccc12.

What is the InChIKey of [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane?

The InChIKey is ICVXBQUQKDMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N3PSe/c53-52(34-13-2-1-3-14-34,46-29-31-12-4-5-15-36(31)38-16-6-8-18-40(38)46)35-24-27-43(49-30-35)33-23-25-37-32(28-33)22-26-41-39-17-7-9-19-42(39)48-50-44-20-10-11-21-45(44)51(48)47(37)41/h1-30H.

What are the key properties of [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane?

[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane has a molecular weight of 758.72 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-phenanthren-9-yl-phenyl-selanylidene-λ5-phosphane is sourced from PubChem (CID 140863509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).