6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine

C71H117N5O6 — CID 87802596

IUPAC6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C71H117N5O6/c1-8-15-21-27-33-39-49-77-63-55-61(56-64(78-50-40-34-28-22-16-9-2)67(63)81-53-43-37-31-25-19-12-5)72-70-74-69(60-47-45-59(14-7)46-48-60)75-71(76-70)73-62-57-65(79-51-41-35-29-23-17-10-3)68(82-54-44-38-32-26-20-13-6)66(58-62)80-52-42-36-30-24-18-11-4/h45-48,55-58H,8-44,49-54H2,1-7H3,(H2,72,73,74,75,76)
InChIKeyOHHHCJGJTPELMD-UHFFFAOYSA-N
MW1136.75 g/mol
LogP22.02
Rot. Bonds54

About 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 87802596) has the molecular formula C71H117N5O6 and a molecular weight of 1136.75 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID87802596
Molecular FormulaC71H117N5O6
Molecular Weight1136.75 g/mol
Exact Mass1135.90
IUPAC Name6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C71H117N5O6/c1-8-15-21-27-33-39-49-77-63-55-61(56-64(78-50-40-34-28-22-16-9-2)67(63)81-53-43-37-31-25-19-12-5)72-70-74-69(60-47-45-59(14-7)46-48-60)75-71(76-70)73-62-57-65(79-51-41-35-29-23-17-10-3)68(82-54-44-38-32-26-20-13-6)66(58-62)80-52-42-36-30-24-18-11-4/h45-48,55-58H,8-44,49-54H2,1-7H3,(H2,72,73,74,75,76)
InChIKeyOHHHCJGJTPELMD-UHFFFAOYSA-N
XLogP22.02
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.75
LogP ≤ 522.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
CID 141374307
6-(4-methylphenyl)-2-N,4-N-bis(3,4,5-triheptylphenyl)-1,3,5-triazine-2,4-diamine
CID 91351410
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
CID 102332700
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 58609234
4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
CID 177413042

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 87802596) is 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine is CCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is OHHHCJGJTPELMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H117N5O6/c1-8-15-21-27-33-39-49-77-63-55-61(56-64(78-50-40-34-28-22-16-9-2)67(63)81-53-43-37-31-25-19-12-5)72-70-74-69(60-47-45-59(14-7)46-48-60)75-71(76-70)73-62-57-65(79-51-41-35-29-23-17-10-3)68(82-54-44-38-32-26-20-13-6)66(58-62)80-52-42-36-30-24-18-11-4/h45-48,55-58H,8-44,49-54H2,1-7H3,(H2,72,73,74,75,76).
What are the key properties of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 1136.75 g/mol, XLogP of 22.02, 54 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87802596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).