1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one

C114H162O6 — CID 101036132

About 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one

1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one (PubChem CID 101036132) has the molecular formula C114H162O6 and a molecular weight of 1628.54 g/mol. Its IUPAC name is 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
• PubChem CID: 101036132
• Molecular Formula: C114H162O6
• Molecular Weight: 1628.54 g/mol
• Exact Mass: 1627.24
• IUPAC Name: 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
• SMILES: CCCCCCCCCCCC(=O)c1ccc(-c2c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c2-c2ccc(C(=O)CCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C114H162O6/c1-7-13-19-25-31-37-43-49-55-61-103(115)91-67-79-97(80-68-91)109-110(98-81-69-92(70-82-98)104(116)62-56-50-44-38-32-26-20-14-8-2)112(100-85-73-94(74-86-100)106(118)64-58-52-46-40-34-28-22-16-10-4)114(102-89-77-96(78-90-102)108(120)66-60-54-48-42-36-30-24-18-12-6)113(101-87-75-95(76-88-101)107(119)65-59-53-47-41-35-29-23-17-11-5)111(109)99-83-71-93(72-84-99)105(117)63-57-51-45-39-33-27-21-15-9-3/h67-90H,7-66H2,1-6H3
• InChIKey: XRFIAHCDAARVQA-UHFFFAOYSA-N
• XLogP: 36.31
• TPSA: 102.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 72
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1628.54
LogP ≤ 5	36.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one?

The IUPAC name of 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one (CID 101036132) is 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one.

What is the SMILES notation for 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one?

The canonical SMILES for 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(-c2c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c(-c3ccc(C(=O)CCCCCCCCCCC)cc3)c2-c2ccc(C(=O)CCCCCCCCCCC)cc2)cc1.

What is the InChIKey of 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one?

The InChIKey is XRFIAHCDAARVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H162O6/c1-7-13-19-25-31-37-43-49-55-61-103(115)91-67-79-97(80-68-91)109-110(98-81-69-92(70-82-98)104(116)62-56-50-44-38-32-26-20-14-8-2)112(100-85-73-94(74-86-100)106(118)64-58-52-46-40-34-28-22-16-10-4)114(102-89-77-96(78-90-102)108(120)66-60-54-48-42-36-30-24-18-12-6)113(101-87-75-95(76-88-101)107(119)65-59-53-47-41-35-29-23-17-11-5)111(109)99-83-71-93(72-84-99)105(117)63-57-51-45-39-33-27-21-15-9-3/h67-90H,7-66H2,1-6H3.

What are the key properties of 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one?

1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one has a molecular weight of 1628.54 g/mol, XLogP of 36.31, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one is sourced from PubChem (CID 101036132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).