[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide

C45H38Cl12N8O4 — CID 90714822

IUPAC[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide
SMILESCCCN(CCC)c1ccc(C(=O)Oc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.CCCOc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C24H22Cl6N4O2.C21H16Cl6N4O2/c1-3-13-34(14-4-2)17-9-5-16(6-10-17)20(35)36-18-11-7-15(8-12-18)19-31-21(23(25,26)27)33-22(32-19)24(28,29)30;1-2-11-33-15-9-5-13(6-10-15)17(32)28-14-7-3-12(4-8-14)16-29-18(20(22,23)24)31-19(30-16)21(25,26)27/h5-12H,3-4,13-14H2,1-2H3;3-10H,2,11H2,1H3,(H,28,32)
InChIKeyMVKFDPRJXHSQTR-UHFFFAOYSA-N
MW1180.29 g/mol
LogP15.27
Rot. Bonds14

About [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide

[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide (PubChem CID 90714822) has the molecular formula C45H38Cl12N8O4 and a molecular weight of 1180.29 g/mol. Its IUPAC name is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide.

Molecular Properties

Compound Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide
PubChem CID90714822
Molecular FormulaC45H38Cl12N8O4
Molecular Weight1180.29 g/mol
Exact Mass1173.93
IUPAC Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide
SMILESCCCN(CCC)c1ccc(C(=O)Oc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.CCCOc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C24H22Cl6N4O2.C21H16Cl6N4O2/c1-3-13-34(14-4-2)17-9-5-16(6-10-17)20(35)36-18-11-7-15(8-12-18)19-31-21(23(25,26)27)33-22(32-19)24(28,29)30;1-2-11-33-15-9-5-13(6-10-15)17(32)28-14-7-3-12(4-8-14)16-29-18(20(22,23)24)31-19(30-16)21(25,26)27/h5-12H,3-4,13-14H2,1-2H3;3-10H,2,11H2,1H3,(H,28,32)
InChIKeyMVKFDPRJXHSQTR-UHFFFAOYSA-N
XLogP15.27
TPSA145.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.29
LogP ≤ 515.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide with MolForge

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Related Compounds

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide
CID 140511796
[4-[4,6-Bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate
CID 140511806
Ethyl 4-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 10276079
Ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 11961745
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide
CID 15001925
Ethyl 4-[[4,6-bis(4-octoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 15825509
[4-[[4-[4-(Dichloromethylchloranuidyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] prop-2-enoate
CID 20769867
[4-[4,6-Bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate
CID 57976866
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide
CID 57976874
[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate
CID 58085394
[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate
CID 58085395
2-Ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 58669241

Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide?
The IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide (CID 90714822) is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide.
What is the SMILES notation for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide?
The canonical SMILES for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide is CCCN(CCC)c1ccc(C(=O)Oc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.CCCOc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide?
The InChIKey is MVKFDPRJXHSQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl6N4O2.C21H16Cl6N4O2/c1-3-13-34(14-4-2)17-9-5-16(6-10-17)20(35)36-18-11-7-15(8-12-18)19-31-21(23(25,26)27)33-22(32-19)24(28,29)30;1-2-11-33-15-9-5-13(6-10-15)17(32)28-14-7-3-12(4-8-14)16-29-18(20(22,23)24)31-19(30-16)21(25,26)27/h5-12H,3-4,13-14H2,1-2H3;3-10H,2,11H2,1H3,(H,28,32).
What are the key properties of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide?
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide has a molecular weight of 1180.29 g/mol, XLogP of 15.27, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide is sourced from PubChem (CID 90714822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).