tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate

C144H219O4P — CID 139757744

IUPACtris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
SMILESCCCCCCCCCCCC(c1ccc(CCCCCCCCC)cc1)(c1ccc(CCCCCCCCC)cc1)c1ccc(OP(=O)(Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C144H219O4P/c1-10-19-28-37-46-49-58-67-76-121-142(130-97-85-124(86-98-130)79-70-61-52-40-31-22-13-4,131-99-87-125(88-100-131)80-71-62-53-41-32-23-14-5)136-109-115-139(116-110-136)146-149(145,147-140-117-111-137(112-118-140)143(122-77-68-59-50-47-38-29-20-11-2,132-101-89-126(90-102-132)81-72-63-54-42-33-24-15-6)133-103-91-127(92-104-133)82-73-64-55-43-34-25-16-7)148-141-119-113-138(114-120-141)144(123-78-69-60-51-48-39-30-21-12-3,134-105-93-128(94-106-134)83-74-65-56-44-35-26-17-8)135-107-95-129(96-108-135)84-75-66-57-45-36-27-18-9/h85-120H,10-84,121-123H2,1-9H3
InChIKeySUWHEMUEKIWYDZ-UHFFFAOYSA-N
MW2045.31 g/mol
LogP46.86
Rot. Bonds93

About tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate

tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate (PubChem CID 139757744) has the molecular formula C144H219O4P and a molecular weight of 2045.31 g/mol. Its IUPAC name is tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
PubChem CID139757744
Molecular FormulaC144H219O4P
Molecular Weight2045.31 g/mol
Exact Mass2043.67
IUPAC Nametris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
SMILESCCCCCCCCCCCC(c1ccc(CCCCCCCCC)cc1)(c1ccc(CCCCCCCCC)cc1)c1ccc(OP(=O)(Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C144H219O4P/c1-10-19-28-37-46-49-58-67-76-121-142(130-97-85-124(86-98-130)79-70-61-52-40-31-22-13-4,131-99-87-125(88-100-131)80-71-62-53-41-32-23-14-5)136-109-115-139(116-110-136)146-149(145,147-140-117-111-137(112-118-140)143(122-77-68-59-50-47-38-29-20-11-2,132-101-89-126(90-102-132)81-72-63-54-42-33-24-15-6)133-103-91-127(92-104-133)82-73-64-55-43-34-25-16-7)148-141-119-113-138(114-120-141)144(123-78-69-60-51-48-39-30-21-12-3,134-105-93-128(94-106-134)83-74-65-56-44-35-26-17-8)135-107-95-129(96-108-135)84-75-66-57-45-36-27-18-9/h85-120H,10-84,121-123H2,1-9H3
InChIKeySUWHEMUEKIWYDZ-UHFFFAOYSA-N
XLogP46.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds93
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002045.31
LogP ≤ 546.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
CID 139757740
tris(4-hexadecylphenyl) phosphate
CID 139663142
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
1-tert-butyl-4-undecylbenzene
CID 162402478
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535

Frequently Asked Questions

What is the IUPAC name of tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate?
The IUPAC name of tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate (CID 139757744) is tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate.
What is the SMILES notation for tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate?
The canonical SMILES for tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate is CCCCCCCCCCCC(c1ccc(CCCCCCCCC)cc1)(c1ccc(CCCCCCCCC)cc1)c1ccc(OP(=O)(Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)Oc2ccc(C(CCCCCCCCCCC)(c3ccc(CCCCCCCCC)cc3)c3ccc(CCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate?
The InChIKey is SUWHEMUEKIWYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H219O4P/c1-10-19-28-37-46-49-58-67-76-121-142(130-97-85-124(86-98-130)79-70-61-52-40-31-22-13-4,131-99-87-125(88-100-131)80-71-62-53-41-32-23-14-5)136-109-115-139(116-110-136)146-149(145,147-140-117-111-137(112-118-140)143(122-77-68-59-50-47-38-29-20-11-2,132-101-89-126(90-102-132)81-72-63-54-42-33-24-15-6)133-103-91-127(92-104-133)82-73-64-55-43-34-25-16-7)148-141-119-113-138(114-120-141)144(123-78-69-60-51-48-39-30-21-12-3,134-105-93-128(94-106-134)83-74-65-56-44-35-26-17-8)135-107-95-129(96-108-135)84-75-66-57-45-36-27-18-9/h85-120H,10-84,121-123H2,1-9H3.
What are the key properties of tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate?
tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate has a molecular weight of 2045.31 g/mol, XLogP of 46.86, 93 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-nonylphenyl)dodecyl]phenyl] phosphate is sourced from PubChem (CID 139757744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).