2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline

C35H20NPSe2 — CID 156655269

IUPAC2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline
SMILESc1ccc2cc3c(cc2c1)[Se]c1cc(-c2ccc4ccccc4n2)cc2c1P3c1cc3ccccc3cc1[Se]2
InChIInChI=1S/C35H20NPSe2/c1-3-10-24-17-31-29(15-22(24)8-1)37-30-16-23-9-2-4-11-25(23)18-32(30)39-34-20-26(19-33(38-31)35(34)37)28-14-13-21-7-5-6-12-27(21)36-28/h1-20H
InChIKeyAZVXPZFZNSBWPU-UHFFFAOYSA-N
MW643.45 g/mol
LogP3.90
Rot. Bonds1

About 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline

2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline (PubChem CID 156655269) has the molecular formula C35H20NPSe2 and a molecular weight of 643.45 g/mol. Its IUPAC name is 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline.

Molecular Properties

Compound Name2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline
PubChem CID156655269
Molecular FormulaC35H20NPSe2
Molecular Weight643.45 g/mol
Exact Mass644.97
IUPAC Name2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline
SMILESc1ccc2cc3c(cc2c1)[Se]c1cc(-c2ccc4ccccc4n2)cc2c1P3c1cc3ccccc3cc1[Se]2
InChIInChI=1S/C35H20NPSe2/c1-3-10-24-17-31-29(15-22(24)8-1)37-30-16-23-9-2-4-11-25(23)18-32(30)39-34-20-26(19-33(38-31)35(34)37)28-14-13-21-7-5-6-12-27(21)36-28/h1-20H
InChIKeyAZVXPZFZNSBWPU-UHFFFAOYSA-N
XLogP3.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline?
The IUPAC name of 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline (CID 156655269) is 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline.
What is the SMILES notation for 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline?
The canonical SMILES for 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline is c1ccc2cc3c(cc2c1)[Se]c1cc(-c2ccc4ccccc4n2)cc2c1P3c1cc3ccccc3cc1[Se]2.
What is the InChIKey of 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline?
The InChIKey is AZVXPZFZNSBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20NPSe2/c1-3-10-24-17-31-29(15-22(24)8-1)37-30-16-23-9-2-4-11-25(23)18-32(30)39-34-20-26(19-33(38-31)35(34)37)28-14-13-21-7-5-6-12-27(21)36-28/h1-20H.
What are the key properties of 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline?
2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline has a molecular weight of 643.45 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline is sourced from PubChem (CID 156655269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).