1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide

C54H54N6O3 — CID 126638758

IUPAC1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCC(C)Cc1ccc(-c2ccc(NC(=O)c3cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)c3)cn2)cc1
InChIInChI=1S/C54H54N6O3/c1-34(2)25-37-7-13-40(14-8-37)49-22-19-46(31-55-49)58-52(61)43-28-44(53(62)59-47-20-23-50(56-32-47)41-15-9-38(10-16-41)26-35(3)4)30-45(29-43)54(63)60-48-21-24-51(57-33-48)42-17-11-39(12-18-42)27-36(5)6/h7-24,28-36H,25-27H2,1-6H3,(H,58,61)(H,59,62)(H,60,63)
InChIKeyMJKBFBAWAHDZPK-UHFFFAOYSA-N
MW835.06 g/mol
LogP12.23
Rot. Bonds15

About 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide (PubChem CID 126638758) has the molecular formula C54H54N6O3 and a molecular weight of 835.06 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
PubChem CID126638758
Molecular FormulaC54H54N6O3
Molecular Weight835.06 g/mol
Exact Mass834.43
IUPAC Name1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCC(C)Cc1ccc(-c2ccc(NC(=O)c3cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)c3)cn2)cc1
InChIInChI=1S/C54H54N6O3/c1-34(2)25-37-7-13-40(14-8-37)49-22-19-46(31-55-49)58-52(61)43-28-44(53(62)59-47-20-23-50(56-32-47)41-15-9-38(10-16-41)26-35(3)4)30-45(29-43)54(63)60-48-21-24-51(57-33-48)42-17-11-39(12-18-42)27-36(5)6/h7-24,28-36H,25-27H2,1-6H3,(H,58,61)(H,59,62)(H,60,63)
InChIKeyMJKBFBAWAHDZPK-UHFFFAOYSA-N
XLogP12.23
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 512.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

N-[4-(5-benzamido-2-pyridinyl)phenyl]benzamide
CID 86766305
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
CID 140904471
2-(4-methylphenyl)-5-(2-methylpropyl)pyridine
CID 71106004
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
N-[6-[4-(phenylcarbamoyl)phenyl]-3-pyridinyl]naphthalene-2-carboxamide
CID 170421570
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[6-(4-benzamidophenyl)-3-pyridinyl]naphthalene-1-carboxamide
CID 170422622
5-ethyl-4-methyl-2-[4-(2-methylpropyl)phenyl]pyridine
CID 163857972
[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid
CID 134068214
N-[6-[5-[(3,4-dihydroxybenzoyl)amino]-2-pyridinyl]-3-pyridinyl]-3,4-dihydroxybenzamide
CID 136814357
4-methyl-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011759

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide (CID 126638758) is 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide is CC(C)Cc1ccc(-c2ccc(NC(=O)c3cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)cc(C(=O)Nc4ccc(-c5ccc(CC(C)C)cc5)nc4)c3)cn2)cc1.
What is the InChIKey of 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The InChIKey is MJKBFBAWAHDZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N6O3/c1-34(2)25-37-7-13-40(14-8-37)49-22-19-46(31-55-49)58-52(61)43-28-44(53(62)59-47-20-23-50(56-32-47)41-15-9-38(10-16-41)26-35(3)4)30-45(29-43)54(63)60-48-21-24-51(57-33-48)42-17-11-39(12-18-42)27-36(5)6/h7-24,28-36H,25-27H2,1-6H3,(H,58,61)(H,59,62)(H,60,63).
What are the key properties of 1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide has a molecular weight of 835.06 g/mol, XLogP of 12.23, 15 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[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 126638758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).