triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate

C45H55NO6 — CID 54533399

IUPACtriphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C45H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-46-36-34-40(43(47)50-37-27-20-17-21-28-37)42(45(49)52-39-31-24-19-25-32-39)41(35-36)44(48)51-38-29-22-18-23-30-38/h17-25,27-32,34-35,46H,2-16,26,33H2,1H3
InChIKeyYYCOHIBTXRRGHF-UHFFFAOYSA-N
MW705.94 g/mol
LogP12.02
Rot. Bonds24

About triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate

triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate (PubChem CID 54533399) has the molecular formula C45H55NO6 and a molecular weight of 705.94 g/mol. Its IUPAC name is triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
PubChem CID54533399
Molecular FormulaC45H55NO6
Molecular Weight705.94 g/mol
Exact Mass705.40
IUPAC Nametriphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C45H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-46-36-34-40(43(47)50-37-27-20-17-21-28-37)42(45(49)52-39-31-24-19-25-32-39)41(35-36)44(48)51-38-29-22-18-23-30-38/h17-25,27-32,34-35,46H,2-16,26,33H2,1H3
InChIKeyYYCOHIBTXRRGHF-UHFFFAOYSA-N
XLogP12.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.94
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
N-nonadecylaniline
CID 54509054
N-heptyl-3-phenoxyaniline
CID 63455448
trisodium;5-(nonylamino)benzene-1,2,3-tricarboxylate
CID 70562799
CID 70563593
CID 70563593
trisodium;5-(dodecylamino)benzene-1,2,3-tricarboxylate
CID 70561119
[4-(heptadecylamino)phenyl] 2-oxopropanoate
CID 70544891
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
N-heptylaniline;hydrate
CID 174886464

Frequently Asked Questions

What is the IUPAC name of triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate?
The IUPAC name of triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate (CID 54533399) is triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate.
What is the SMILES notation for triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate?
The canonical SMILES for triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCCNc1cc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1.
What is the InChIKey of triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate?
The InChIKey is YYCOHIBTXRRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-46-36-34-40(43(47)50-37-27-20-17-21-28-37)42(45(49)52-39-31-24-19-25-32-39)41(35-36)44(48)51-38-29-22-18-23-30-38/h17-25,27-32,34-35,46H,2-16,26,33H2,1H3.
What are the key properties of triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate?
triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate has a molecular weight of 705.94 g/mol, XLogP of 12.02, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl 5-(octadecylamino)benzene-1,2,3-tricarboxylate is sourced from PubChem (CID 54533399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).