[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate

C64H96N8O5 — CID 141374307

IUPAC[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(N)cc4)nc(Nc4ccc(N)cc4)n3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C64H96N8O5/c1-4-7-10-13-16-19-22-25-28-31-46-74-58-49-51(50-59(75-47-32-29-26-23-20-17-14-11-8-5-2)60(58)76-48-33-30-27-24-21-18-15-12-9-6-3)61(73)77-57-44-42-56(43-45-57)69-64-71-62(67-54-38-34-52(65)35-39-54)70-63(72-64)68-55-40-36-53(66)37-41-55/h34-45,49-50H,4-33,46-48,65-66H2,1-3H3,(H3,67,68,69,70,71,72)
InChIKeyLXIIWLRFDIGYAK-UHFFFAOYSA-N
MW1057.52 g/mol
LogP18.39
Rot. Bonds44

About [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate

[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate (PubChem CID 141374307) has the molecular formula C64H96N8O5 and a molecular weight of 1057.52 g/mol. Its IUPAC name is [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
PubChem CID141374307
Molecular FormulaC64H96N8O5
Molecular Weight1057.52 g/mol
Exact Mass1056.75
IUPAC Name[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(N)cc4)nc(Nc4ccc(N)cc4)n3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C64H96N8O5/c1-4-7-10-13-16-19-22-25-28-31-46-74-58-49-51(50-59(75-47-32-29-26-23-20-17-14-11-8-5-2)60(58)76-48-33-30-27-24-21-18-15-12-9-6-3)61(73)77-57-44-42-56(43-45-57)69-64-71-62(67-54-38-34-52(65)35-39-54)70-63(72-64)68-55-40-36-53(66)37-41-55/h34-45,49-50H,4-33,46-48,65-66H2,1-3H3,(H3,67,68,69,70,71,72)
InChIKeyLXIIWLRFDIGYAK-UHFFFAOYSA-N
XLogP18.39
TPSA180.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.52
LogP ≤ 518.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate with MolForge

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Related Compounds

[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 58609234
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
CID 102277794
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957

Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate?
The IUPAC name of [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate (CID 141374307) is [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate?
The canonical SMILES for [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(N)cc4)nc(Nc4ccc(N)cc4)n3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate?
The InChIKey is LXIIWLRFDIGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N8O5/c1-4-7-10-13-16-19-22-25-28-31-46-74-58-49-51(50-59(75-47-32-29-26-23-20-17-14-11-8-5-2)60(58)76-48-33-30-27-24-21-18-15-12-9-6-3)61(73)77-57-44-42-56(43-45-57)69-64-71-62(67-54-38-34-52(65)35-39-54)70-63(72-64)68-55-40-36-53(66)37-41-55/h34-45,49-50H,4-33,46-48,65-66H2,1-3H3,(H3,67,68,69,70,71,72).
What are the key properties of [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate?
[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate has a molecular weight of 1057.52 g/mol, XLogP of 18.39, 44 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 141374307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).