(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate

C82H122N6O6 — CID 58609234

IUPAC(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)nc(Nc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)n2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C82H122N6O6/c1-5-9-13-17-21-25-29-33-37-44-62-90-75-60-56-72(66-77(75)92-64-46-39-35-31-27-23-19-15-11-7-3)84-81-86-80(83-71-54-50-70(51-55-71)79(89)94-74-58-52-69(53-59-74)68-48-42-41-43-49-68)87-82(88-81)85-73-57-61-76(91-63-45-38-34-30-26-22-18-14-10-6-2)78(67-73)93-65-47-40-36-32-28-24-20-16-12-8-4/h41-43,48-61,66-67H,5-40,44-47,62-65H2,1-4H3,(H3,83,84,85,86,87,88)
InChIKeyCQQWMZXRQSGWLS-UHFFFAOYSA-N
MW1287.91 g/mol
LogP25.19
Rot. Bonds57

About (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate

(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58609234) has the molecular formula C82H122N6O6 and a molecular weight of 1287.91 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58609234
Molecular FormulaC82H122N6O6
Molecular Weight1287.91 g/mol
Exact Mass1286.94
IUPAC Name(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)nc(Nc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)n2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C82H122N6O6/c1-5-9-13-17-21-25-29-33-37-44-62-90-75-60-56-72(66-77(75)92-64-46-39-35-31-27-23-19-15-11-7-3)84-81-86-80(83-71-54-50-70(51-55-71)79(89)94-74-58-52-69(53-59-74)68-48-42-41-43-49-68)87-82(88-81)85-73-57-61-76(91-63-45-38-34-30-26-22-18-14-10-6-2)78(67-73)93-65-47-40-36-32-28-24-20-16-12-8-4/h41-43,48-61,66-67H,5-40,44-47,62-65H2,1-4H3,(H3,83,84,85,86,87,88)
InChIKeyCQQWMZXRQSGWLS-UHFFFAOYSA-N
XLogP25.19
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds57
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.91
LogP ≤ 525.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
CID 141374307
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 58609234) is (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)nc(Nc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)n2)cc1OCCCCCCCCCCCC.
What is the InChIKey of (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is CQQWMZXRQSGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H122N6O6/c1-5-9-13-17-21-25-29-33-37-44-62-90-75-60-56-72(66-77(75)92-64-46-39-35-31-27-23-19-15-11-7-3)84-81-86-80(83-71-54-50-70(51-55-71)79(89)94-74-58-52-69(53-59-74)68-48-42-41-43-49-68)87-82(88-81)85-73-57-61-76(91-63-45-38-34-30-26-22-18-14-10-6-2)78(67-73)93-65-47-40-36-32-28-24-20-16-12-8-4/h41-43,48-61,66-67H,5-40,44-47,62-65H2,1-4H3,(H3,83,84,85,86,87,88).
What are the key properties of (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1287.91 g/mol, XLogP of 25.19, 57 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58609234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).