1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide

C61H49N5O3 — CID 161288040

IUPAC1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide
SMILESO=C(Cc1ccc(-c2cc(-c3ccccc3)ccn2)cc1)C1CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)C1
InChIInChI=1S/C61H49N5O3/c67-59(34-41-16-18-45(19-17-41)56-38-48(28-31-62-56)42-10-4-1-5-11-42)51-35-52(60(68)65-54-24-20-46(21-25-54)57-39-49(29-32-63-57)43-12-6-2-7-13-43)37-53(36-51)61(69)66-55-26-22-47(23-27-55)58-40-50(30-33-64-58)44-14-8-3-9-15-44/h1-33,38-40,51-53H,34-37H2,(H,65,68)(H,66,69)
InChIKeyVFZFBMMWQPIXPF-UHFFFAOYSA-N
MW900.10 g/mol
LogP13.30
Rot. Bonds13

About 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide

1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide (PubChem CID 161288040) has the molecular formula C61H49N5O3 and a molecular weight of 900.10 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide
PubChem CID161288040
Molecular FormulaC61H49N5O3
Molecular Weight900.10 g/mol
Exact Mass899.38
IUPAC Name1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide
SMILESO=C(Cc1ccc(-c2cc(-c3ccccc3)ccn2)cc1)C1CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)C1
InChIInChI=1S/C61H49N5O3/c67-59(34-41-16-18-45(19-17-41)56-38-48(28-31-62-56)42-10-4-1-5-11-42)51-35-52(60(68)65-54-24-20-46(21-25-54)57-39-49(29-32-63-57)43-12-6-2-7-13-43)37-53(36-51)61(69)66-55-26-22-47(23-27-55)58-40-50(30-33-64-58)44-14-8-3-9-15-44/h1-33,38-40,51-53H,34-37H2,(H,65,68)(H,66,69)
InChIKeyVFZFBMMWQPIXPF-UHFFFAOYSA-N
XLogP13.30
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.10
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide (CID 161288040) is 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide is O=C(Cc1ccc(-c2cc(-c3ccccc3)ccn2)cc1)C1CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)CC(C(=O)Nc2ccc(-c3cc(-c4ccccc4)ccn3)cc2)C1.
What is the InChIKey of 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide?
The InChIKey is VFZFBMMWQPIXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49N5O3/c67-59(34-41-16-18-45(19-17-41)56-38-48(28-31-62-56)42-10-4-1-5-11-42)51-35-52(60(68)65-54-24-20-46(21-25-54)57-39-49(29-32-63-57)43-12-6-2-7-13-43)37-53(36-51)61(69)66-55-26-22-47(23-27-55)58-40-50(30-33-64-58)44-14-8-3-9-15-44/h1-33,38-40,51-53H,34-37H2,(H,65,68)(H,66,69).
What are the key properties of 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide?
1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide has a molecular weight of 900.10 g/mol, XLogP of 13.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(4-phenyl-2-pyridinyl)phenyl]-5-[2-[4-(4-phenyl-2-pyridinyl)phenyl]acetyl]cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 161288040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).