1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide

C27H18I3N3O3 — CID 102258249

IUPAC1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cc(C(=O)Nc2ccc(I)cc2)cc(C(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C27H18I3N3O3/c28-19-1-7-22(8-2-19)31-25(34)16-13-17(26(35)32-23-9-3-20(29)4-10-23)15-18(14-16)27(36)33-24-11-5-21(30)6-12-24/h1-15H,(H,31,34)(H,32,35)(H,33,36)
InChIKeyVEKJBKQUUAGCME-UHFFFAOYSA-N
MW813.17 g/mol
LogP7.26
Rot. Bonds6

About 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide (PubChem CID 102258249) has the molecular formula C27H18I3N3O3 and a molecular weight of 813.17 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
PubChem CID102258249
Molecular FormulaC27H18I3N3O3
Molecular Weight813.17 g/mol
Exact Mass812.85
IUPAC Name1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cc(C(=O)Nc2ccc(I)cc2)cc(C(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C27H18I3N3O3/c28-19-1-7-22(8-2-19)31-25(34)16-13-17(26(35)32-23-9-3-20(29)4-10-23)15-18(14-16)27(36)33-24-11-5-21(30)6-12-24/h1-15H,(H,31,34)(H,32,35)(H,33,36)
InChIKeyVEKJBKQUUAGCME-UHFFFAOYSA-N
XLogP7.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.17
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
3,5-difluoro-N-(4-iodophenyl)benzamide
CID 3874548
4-amino-3,5-dichloro-N-(4-iodophenyl)benzamide
CID 82833125
3-amino-4,5-dichloro-N-(4-iodophenyl)benzamide
CID 61094545
4-hydroxy-1-N,3-N-bis(4-iodophenyl)benzene-1,3-dicarboxamide
CID 86118799
N-(4-iodophenyl)-3-sulfanylbenzamide
CID 107022116
N-(3-hydroxy-4-methylphenyl)-4-iodobenzamide
CID 64792908
1-N,2-N-bis(4-iodophenyl)benzene-1,2-dicarboxamide
CID 2852267
4-(dimethylamino)-N-(4-iodophenyl)benzamide
CID 590767
N-(4-iodophenyl)-4-methylsulfanylbenzamide
CID 8571979
N-(4-iodophenyl)-4-(methanesulfonamido)benzamide
CID 1289280
N-(4-iodophenyl)-3-propan-2-ylbenzamide
CID 175863152

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide (CID 102258249) is 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide is O=C(Nc1ccc(I)cc1)c1cc(C(=O)Nc2ccc(I)cc2)cc(C(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is VEKJBKQUUAGCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18I3N3O3/c28-19-1-7-22(8-2-19)31-25(34)16-13-17(26(35)32-23-9-3-20(29)4-10-23)15-18(14-16)27(36)33-24-11-5-21(30)6-12-24/h1-15H,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide has a molecular weight of 813.17 g/mol, XLogP of 7.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 102258249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).