N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine

C51H54Cl3N15O3 — CID 51357208

IUPACN-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCN(c1ccc(-c2nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)n2)cc1)c1nc(Cl)nc(OCCCC)n1
InChIInChI=1S/C51H54Cl3N15O3/c1-7-13-31-70-49-61-43(52)58-46(64-49)67(28-10-4)37-22-16-34(17-23-37)40-55-41(35-18-24-38(25-19-35)68(29-11-5)47-59-44(53)62-50(65-47)71-32-14-8-2)57-42(56-40)36-20-26-39(27-21-36)69(30-12-6)48-60-45(54)63-51(66-48)72-33-15-9-3/h10-12,16-27H,4-9,13-15,28-33H2,1-3H3
InChIKeyOJMGWGZVDAPATD-UHFFFAOYSA-N
MW1031.45 g/mol
LogP11.90
Rot. Bonds27

About N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine

N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine (PubChem CID 51357208) has the molecular formula C51H54Cl3N15O3 and a molecular weight of 1031.45 g/mol. Its IUPAC name is N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine
PubChem CID51357208
Molecular FormulaC51H54Cl3N15O3
Molecular Weight1031.45 g/mol
Exact Mass1029.36
IUPAC NameN-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCN(c1ccc(-c2nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)n2)cc1)c1nc(Cl)nc(OCCCC)n1
InChIInChI=1S/C51H54Cl3N15O3/c1-7-13-31-70-49-61-43(52)58-46(64-49)67(28-10-4)37-22-16-34(17-23-37)40-55-41(35-18-24-38(25-19-35)68(29-11-5)47-59-44(53)62-50(65-47)71-32-14-8-2)57-42(56-40)36-20-26-39(27-21-36)69(30-12-6)48-60-45(54)63-51(66-48)72-33-15-9-3/h10-12,16-27H,4-9,13-15,28-33H2,1-3H3
InChIKeyOJMGWGZVDAPATD-UHFFFAOYSA-N
XLogP11.90
TPSA192.09 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.45
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine with MolForge

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Related Compounds

2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine
CID 51355816
2-chloro-4,6-dioctadecoxy-1,3,5-triazine
CID 14236381
2-chloro-4-heptoxy-6-methoxy-1,3,5-triazine
CID 62857809
4-chloro-N-methyl-N-[(4-methylphenyl)methyl]-6-propoxy-1,3,5-triazin-2-amine
CID 62868348
2-chloro-4-(4-chloro-3-methoxyphenyl)-6-propoxy-1,3,5-triazine
CID 79710966
2-chloro-4-ethoxy-6-hexoxy-1,3,5-triazine
CID 62857023
4-[4-(4,6-dichloro-1,3,5-triazin-2-yl)phenyl]-N,N-diethylaniline
CID 101468768
2-[4-butoxy-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 163676700
2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine
CID 82168908
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 62983233
4-chloro-N-(3-fluorophenyl)-N-methyl-6-propoxy-1,3,5-triazin-2-amine
CID 62863481
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine (CID 51357208) is N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine is C=CCN(c1ccc(-c2nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)nc(-c3ccc(N(CC=C)c4nc(Cl)nc(OCCCC)n4)cc3)n2)cc1)c1nc(Cl)nc(OCCCC)n1.
What is the InChIKey of N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine?
The InChIKey is OJMGWGZVDAPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54Cl3N15O3/c1-7-13-31-70-49-61-43(52)58-46(64-49)67(28-10-4)37-22-16-34(17-23-37)40-55-41(35-18-24-38(25-19-35)68(29-11-5)47-59-44(53)62-50(65-47)71-32-14-8-2)57-42(56-40)36-20-26-39(27-21-36)69(30-12-6)48-60-45(54)63-51(66-48)72-33-15-9-3/h10-12,16-27H,4-9,13-15,28-33H2,1-3H3.
What are the key properties of N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine?
N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine has a molecular weight of 1031.45 g/mol, XLogP of 11.90, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)-prop-2-enylamino]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-butoxy-6-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 51357208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).