tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate

C174H279O4P — CID 139757740

About tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate

tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate (PubChem CID 139757740) has the molecular formula C174H279O4P and a molecular weight of 2466.12 g/mol. Its IUPAC name is tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate.

Molecular Properties

• Compound Name: tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
• PubChem CID: 139757740
• Molecular Formula: C174H279O4P
• Molecular Weight: 2466.12 g/mol
• Exact Mass: 2464.14
• IUPAC Name: tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
• SMILES: CCCCCCCCCCCCCCCc1ccc(C(CCCCCCCCC)(c2ccc(CCCCCCCCCCCCCCC)cc2)c2ccc(OP(=O)(Oc3ccc(C(CCCCCCCCC)(c4ccc(CCCCCCCCCCCCCCC)cc4)c4ccc(CCCCCCCCCCCCCCC)cc4)cc3)Oc3ccc(C(CCCCCCCCC)(c4ccc(CCCCCCCCCCCCCCC)cc4)c4ccc(CCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C174H279O4P/c1-10-19-28-37-46-52-58-64-70-76-82-91-100-109-154-115-127-160(128-116-154)172(151-106-97-88-43-34-25-16-7,161-129-117-155(118-130-161)110-101-92-83-77-71-65-59-53-47-38-29-20-11-2)166-139-145-169(146-140-166)176-179(175,177-170-147-141-167(142-148-170)173(152-107-98-89-44-35-26-17-8,162-131-119-156(120-132-162)111-102-93-84-78-72-66-60-54-48-39-30-21-12-3)163-133-121-157(122-134-163)112-103-94-85-79-73-67-61-55-49-40-31-22-13-4)178-171-149-143-168(144-150-171)174(153-108-99-90-45-36-27-18-9,164-135-123-158(124-136-164)113-104-95-86-80-74-68-62-56-50-41-32-23-14-5)165-137-125-159(126-138-165)114-105-96-87-81-75-69-63-57-51-42-33-24-15-6/h115-150H,10-114,151-153H2,1-9H3
• InChIKey: DLQDHUXVIXCMSG-UHFFFAOYSA-N
• XLogP: 58.56
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 123
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2466.12
LogP ≤ 5	58.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate?

The IUPAC name of tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate (CID 139757740) is tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate.

What is the SMILES notation for tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate?

The canonical SMILES for tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate is CCCCCCCCCCCCCCCc1ccc(C(CCCCCCCCC)(c2ccc(CCCCCCCCCCCCCCC)cc2)c2ccc(OP(=O)(Oc3ccc(C(CCCCCCCCC)(c4ccc(CCCCCCCCCCCCCCC)cc4)c4ccc(CCCCCCCCCCCCCCC)cc4)cc3)Oc3ccc(C(CCCCCCCCC)(c4ccc(CCCCCCCCCCCCCCC)cc4)c4ccc(CCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1.

What is the InChIKey of tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate?

The InChIKey is DLQDHUXVIXCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H279O4P/c1-10-19-28-37-46-52-58-64-70-76-82-91-100-109-154-115-127-160(128-116-154)172(151-106-97-88-43-34-25-16-7,161-129-117-155(118-130-161)110-101-92-83-77-71-65-59-53-47-38-29-20-11-2)166-139-145-169(146-140-166)176-179(175,177-170-147-141-167(142-148-170)173(152-107-98-89-44-35-26-17-8,162-131-119-156(120-132-162)111-102-93-84-78-72-66-60-54-48-39-30-21-12-3)163-133-121-157(122-134-163)112-103-94-85-79-73-67-61-55-49-40-31-22-13-4)178-171-149-143-168(144-150-171)174(153-108-99-90-45-36-27-18-9,164-135-123-158(124-136-164)113-104-95-86-80-74-68-62-56-50-41-32-23-14-5)165-137-125-159(126-138-165)114-105-96-87-81-75-69-63-57-51-42-33-24-15-6/h115-150H,10-114,151-153H2,1-9H3.

What are the key properties of tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate?

tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate has a molecular weight of 2466.12 g/mol, XLogP of 58.56, 123 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate is sourced from PubChem (CID 139757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).