6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine

C105H185N5O6 — CID 91581321

IUPAC6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C105H185N5O6/c1-7-13-19-25-31-37-43-49-55-61-67-76-84-111-97-90-95(91-98(112-85-77-68-62-56-50-44-38-32-26-20-14-8-2)101(97)115-88-80-71-65-59-53-47-41-35-29-23-17-11-5)106-104-108-103(94-82-74-73-75-83-94)109-105(110-104)107-96-92-99(113-86-78-69-63-57-51-45-39-33-27-21-15-9-3)102(116-89-81-72-66-60-54-48-42-36-30-24-18-12-6)100(93-96)114-87-79-70-64-58-52-46-40-34-28-22-16-10-4/h73-75,82-83,90-93H,7-72,76-81,84-89H2,1-6H3,(H2,106,107,108,109,110)
InChIKeyBUNPVXVTUYUAIG-UHFFFAOYSA-N
MW1613.66 g/mol
LogP35.51
Rot. Bonds89

About 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine

6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 91581321) has the molecular formula C105H185N5O6 and a molecular weight of 1613.66 g/mol. Its IUPAC name is 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID91581321
Molecular FormulaC105H185N5O6
Molecular Weight1613.66 g/mol
Exact Mass1612.43
IUPAC Name6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C105H185N5O6/c1-7-13-19-25-31-37-43-49-55-61-67-76-84-111-97-90-95(91-98(112-85-77-68-62-56-50-44-38-32-26-20-14-8-2)101(97)115-88-80-71-65-59-53-47-41-35-29-23-17-11-5)106-104-108-103(94-82-74-73-75-83-94)109-105(110-104)107-96-92-99(113-86-78-69-63-57-51-45-39-33-27-21-15-9-3)102(116-89-81-72-66-60-54-48-42-36-30-24-18-12-6)100(93-96)114-87-79-70-64-58-52-46-40-34-28-22-16-10-4/h73-75,82-83,90-93H,7-72,76-81,84-89H2,1-6H3,(H2,106,107,108,109,110)
InChIKeyBUNPVXVTUYUAIG-UHFFFAOYSA-N
XLogP35.51
TPSA118.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds89
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.66
LogP ≤ 535.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 87802596
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91596246
6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 90754029
(4-phenylphenyl) 4-[[4,6-bis(3,4-didodecoxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 58609234
2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
CID 21331405
[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
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
CID 132557989

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 91581321) is 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.
What is the InChIKey of 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BUNPVXVTUYUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H185N5O6/c1-7-13-19-25-31-37-43-49-55-61-67-76-84-111-97-90-95(91-98(112-85-77-68-62-56-50-44-38-32-26-20-14-8-2)101(97)115-88-80-71-65-59-53-47-41-35-29-23-17-11-5)106-104-108-103(94-82-74-73-75-83-94)109-105(110-104)107-96-92-99(113-86-78-69-63-57-51-45-39-33-27-21-15-9-3)102(116-89-81-72-66-60-54-48-42-36-30-24-18-12-6)100(93-96)114-87-79-70-64-58-52-46-40-34-28-22-16-10-4/h73-75,82-83,90-93H,7-72,76-81,84-89H2,1-6H3,(H2,106,107,108,109,110).
What are the key properties of 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine?
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1613.66 g/mol, XLogP of 35.51, 89 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).