1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene

C116H130Se10 — CID 177408821

About 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene

1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene (PubChem CID 177408821) has the molecular formula C116H130Se10 and a molecular weight of 2313.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene
• PubChem CID: 177408821
• Molecular Formula: C116H130Se10
• Molecular Weight: 2313.92 g/mol
• Exact Mass: 2322.18
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene
• SMILES: CCCCc1ccc([Se]c2c([Se]c3ccc(CCCC)cc3)c3c([Se]c4ccc(CCCC)cc4)c([Se]c4ccc(CCCC)cc4)c4c([Se]c5ccc(CCCC)cc5)c([Se]c5ccc(CCCC)cc5)c([Se]c5ccc(CCCC)cc5)c5c([Se]c6ccc(CCCC)cc6)c([Se]c6ccc(CCCC)cc6)c(c2[Se]c2ccc(CCCC)cc2)c3c45)cc1
• InChI: InChI=1S/C116H130Se10/c1-11-21-31-81-41-61-91(62-42-81)117-107-103-101-102-104(108(107)118-92-63-43-82(44-64-92)32-22-12-2)112(122-96-71-51-86(52-72-96)36-26-16-6)116(126-100-79-59-90(60-80-100)40-30-20-10)114(124-98-75-55-88(56-76-98)38-28-18-8)106(102)110(120-94-67-47-84(48-68-94)34-24-14-4)109(119-93-65-45-83(46-66-93)33-23-13-3)105(101)113(123-97-73-53-87(54-74-97)37-27-17-7)115(125-99-77-57-89(58-78-99)39-29-19-9)111(103)121-95-69-49-85(50-70-95)35-25-15-5/h41-80H,11-40H2,1-10H3
• InChIKey: XRVUIBZFCADALZ-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 50
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2313.92
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene (CID 177408821) is 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene.

What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene?

The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene is CCCCc1ccc([Se]c2c([Se]c3ccc(CCCC)cc3)c3c([Se]c4ccc(CCCC)cc4)c([Se]c4ccc(CCCC)cc4)c4c([Se]c5ccc(CCCC)cc5)c([Se]c5ccc(CCCC)cc5)c([Se]c5ccc(CCCC)cc5)c5c([Se]c6ccc(CCCC)cc6)c([Se]c6ccc(CCCC)cc6)c(c2[Se]c2ccc(CCCC)cc2)c3c45)cc1.

What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene?

The InChIKey is XRVUIBZFCADALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H130Se10/c1-11-21-31-81-41-61-91(62-42-81)117-107-103-101-102-104(108(107)118-92-63-43-82(44-64-92)32-22-12-2)112(122-96-71-51-86(52-72-96)36-26-16-6)116(126-100-79-59-90(60-80-100)40-30-20-10)114(124-98-75-55-88(56-76-98)38-28-18-8)106(102)110(120-94-67-47-84(48-68-94)34-24-14-4)109(119-93-65-45-83(46-66-93)33-23-13-3)105(101)113(123-97-73-53-87(54-74-97)37-27-17-7)115(125-99-77-57-89(58-78-99)39-29-19-9)111(103)121-95-69-49-85(50-70-95)35-25-15-5/h41-80H,11-40H2,1-10H3.

What are the key properties of 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene?

1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene has a molecular weight of 2313.92 g/mol, XLogP of 14.56, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8,9,10-decakis[(4-butylphenyl)selanyl]pyrene is sourced from PubChem (CID 177408821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).