1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide

C60H39Br3N6O3 — CID 140904599

IUPAC1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide
SMILESO=C(c1cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)c1)N(c1ccccc1)c1ccc(-c2ccccn2)cc1Br
InChIInChI=1S/C60H39Br3N6O3/c61-49-37-40(52-22-10-13-31-64-52)25-28-55(49)67(46-16-4-1-5-17-46)58(70)43-34-44(59(71)68(47-18-6-2-7-19-47)56-29-26-41(38-50(56)62)53-23-11-14-32-65-53)36-45(35-43)60(72)69(48-20-8-3-9-21-48)57-30-27-42(39-51(57)63)54-24-12-15-33-66-54/h1-39H
InChIKeyVUVCTGGZJYUKSI-UHFFFAOYSA-N
MW1131.72 g/mol
LogP16.10
Rot. Bonds12

About 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide (PubChem CID 140904599) has the molecular formula C60H39Br3N6O3 and a molecular weight of 1131.72 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide
PubChem CID140904599
Molecular FormulaC60H39Br3N6O3
Molecular Weight1131.72 g/mol
Exact Mass1128.06
IUPAC Name1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide
SMILESO=C(c1cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)c1)N(c1ccccc1)c1ccc(-c2ccccn2)cc1Br
InChIInChI=1S/C60H39Br3N6O3/c61-49-37-40(52-22-10-13-31-64-52)25-28-55(49)67(46-16-4-1-5-17-46)58(70)43-34-44(59(71)68(47-18-6-2-7-19-47)56-29-26-41(38-50(56)62)53-23-11-14-32-65-53)36-45(35-43)60(72)69(48-20-8-3-9-21-48)57-30-27-42(39-51(57)63)54-24-12-15-33-66-54/h1-39H
InChIKeyVUVCTGGZJYUKSI-UHFFFAOYSA-N
XLogP16.10
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.72
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide (CID 140904599) is 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide is O=C(c1cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)cc(C(=O)N(c2ccccc2)c2ccc(-c3ccccn3)cc2Br)c1)N(c1ccccc1)c1ccc(-c2ccccn2)cc1Br.
What is the InChIKey of 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide?
The InChIKey is VUVCTGGZJYUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39Br3N6O3/c61-49-37-40(52-22-10-13-31-64-52)25-28-55(49)67(46-16-4-1-5-17-46)58(70)43-34-44(59(71)68(47-18-6-2-7-19-47)56-29-26-41(38-50(56)62)53-23-11-14-32-65-53)36-45(35-43)60(72)69(48-20-8-3-9-21-48)57-30-27-42(39-51(57)63)54-24-12-15-33-66-54/h1-39H.
What are the key properties of 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide has a molecular weight of 1131.72 g/mol, XLogP of 16.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2-bromo-4-pyridin-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 140904599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).