1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide

C66H42N6O3 — CID 126638754

IUPAC1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1)c1cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)c1
InChIInChI=1S/C66H42N6O3/c73-64(67-49-22-13-43(14-23-49)58-34-28-55-52-10-4-1-7-40(52)19-31-61(55)70-58)46-37-47(65(74)68-50-24-15-44(16-25-50)59-35-29-56-53-11-5-2-8-41(53)20-32-62(56)71-59)39-48(38-46)66(75)69-51-26-17-45(18-27-51)60-36-30-57-54-12-6-3-9-42(54)21-33-63(57)72-60/h1-39H,(H,67,73)(H,68,74)(H,69,75)
InChIKeyQFSSUSHWFWNZMJ-UHFFFAOYSA-N
MW967.10 g/mol
LogP15.55
Rot. Bonds9

About 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide (PubChem CID 126638754) has the molecular formula C66H42N6O3 and a molecular weight of 967.10 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide
PubChem CID126638754
Molecular FormulaC66H42N6O3
Molecular Weight967.10 g/mol
Exact Mass966.33
IUPAC Name1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1)c1cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)c1
InChIInChI=1S/C66H42N6O3/c73-64(67-49-22-13-43(14-23-49)58-34-28-55-52-10-4-1-7-40(52)19-31-61(55)70-58)46-37-47(65(74)68-50-24-15-44(16-25-50)59-35-29-56-53-11-5-2-8-41(53)20-32-62(56)71-59)39-48(38-46)66(75)69-51-26-17-45(18-27-51)60-36-30-57-54-12-6-3-9-42(54)21-33-63(57)72-60/h1-39H,(H,67,73)(H,68,74)(H,69,75)
InChIKeyQFSSUSHWFWNZMJ-UHFFFAOYSA-N
XLogP15.55
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.10
LogP ≤ 515.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-benzamidophenyl)-3-pyridinyl]naphthalene-1-carboxamide
CID 170422622
1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide
CID 147828579
N-[4-(5-benzamido-2-pyridinyl)phenyl]benzamide
CID 86766305
6-[4-(naphthalen-2-ylcarbamoyl)phenyl]-N-phenylpyridine-3-carboxamide
CID 170421562
N-[6-[4-(phenylcarbamoyl)phenyl]-3-pyridinyl]naphthalene-2-carboxamide
CID 170421570
1-N,3-N,5-N-tris[4-(4-phenyl-2-pyridinyl)phenyl]benzene-1,3,5-tricarboxamide
CID 126639013
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
4-benzo[f]quinolin-3-yl-N,N-diethylaniline
CID 5063761
6-[4-(naphthalene-1-carbonylamino)phenyl]-N-phenylpyridine-3-carboxamide
CID 170421908
4-[4-(naphthalen-2-ylcarbamoyl)phenyl]-N-phenylbenzamide
CID 170421564
(2-phenylquinolin-6-yl)urea
CID 54532809
N-naphthalen-2-yl-4-pyridin-2-ylbenzamide
CID 59673032

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide (CID 126638754) is 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide is O=C(Nc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1)c1cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)cc(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is QFSSUSHWFWNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N6O3/c73-64(67-49-22-13-43(14-23-49)58-34-28-55-52-10-4-1-7-40(52)19-31-61(55)70-58)46-37-47(65(74)68-50-24-15-44(16-25-50)59-35-29-56-53-11-5-2-8-41(53)20-32-62(56)71-59)39-48(38-46)66(75)69-51-26-17-45(18-27-51)60-36-30-57-54-12-6-3-9-42(54)21-33-63(57)72-60/h1-39H,(H,67,73)(H,68,74)(H,69,75).
What are the key properties of 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide has a molecular weight of 967.10 g/mol, XLogP of 15.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(4-benzo[f]quinolin-3-ylphenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 126638754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).