1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide

C33H21N3O3 — CID 155264054

IUPAC1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C33H21N3O3/c1-4-22-10-7-13-28(16-22)34-31(37)25-19-26(32(38)35-29-14-8-11-23(5-2)17-29)21-27(20-25)33(39)36-30-15-9-12-24(6-3)18-30/h1-3,7-21H,(H,34,37)(H,35,38)(H,36,39)
InChIKeySBVPAELTSNAZCV-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.39
Rot. Bonds6

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

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide (PubChem CID 155264054) has the molecular formula C33H21N3O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
PubChem CID155264054
Molecular FormulaC33H21N3O3
Molecular Weight507.55 g/mol
Exact Mass507.16
IUPAC Name1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C33H21N3O3/c1-4-22-10-7-13-28(16-22)34-31(37)25-19-26(32(38)35-29-14-8-11-23(5-2)17-29)21-27(20-25)33(39)36-30-15-9-12-24(6-3)18-30/h1-3,7-21H,(H,34,37)(H,35,38)(H,36,39)
InChIKeySBVPAELTSNAZCV-UHFFFAOYSA-N
XLogP5.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
CID 39677708
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
CID 61117105
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide (CID 155264054) is 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide is C#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is SBVPAELTSNAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O3/c1-4-22-10-7-13-28(16-22)34-31(37)25-19-26(32(38)35-29-14-8-11-23(5-2)17-29)21-27(20-25)33(39)36-30-15-9-12-24(6-3)18-30/h1-3,7-21H,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide has a molecular weight of 507.55 g/mol, XLogP of 5.39, 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(3-ethynylphenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 155264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).