1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide

C67H49N5O3 — CID 147828579

IUPAC1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide
SMILESO=C(Cc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1)C1CC(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)CC(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)C1
InChIInChI=1S/C67H49N5O3/c73-65(37-41-13-15-45(16-14-41)59-34-28-56-53-10-4-1-7-42(53)21-31-62(56)70-59)48-38-49(66(74)68-51-24-17-46(18-25-51)60-35-29-57-54-11-5-2-8-43(54)22-32-63(57)71-60)40-50(39-48)67(75)69-52-26-19-47(20-27-52)61-36-30-58-55-12-6-3-9-44(55)23-33-64(58)72-61/h1-36,48-50H,37-40H2,(H,68,74)(H,69,75)
InChIKeyHQQIOHIPIMRSCP-UHFFFAOYSA-N
MW972.16 g/mol
LogP15.21
Rot. Bonds10

About 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide (PubChem CID 147828579) has the molecular formula C67H49N5O3 and a molecular weight of 972.16 g/mol. Its IUPAC name is 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide
PubChem CID147828579
Molecular FormulaC67H49N5O3
Molecular Weight972.16 g/mol
Exact Mass971.38
IUPAC Name1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide
SMILESO=C(Cc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1)C1CC(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)CC(C(=O)Nc2ccc(-c3ccc4c(ccc5ccccc54)n3)cc2)C1
InChIInChI=1S/C67H49N5O3/c73-65(37-41-13-15-45(16-14-41)59-34-28-56-53-10-4-1-7-42(53)21-31-62(56)70-59)48-38-49(66(74)68-51-24-17-46(18-25-51)60-35-29-57-54-11-5-2-8-43(54)22-32-63(57)71-60)40-50(39-48)67(75)69-52-26-19-47(20-27-52)61-36-30-58-55-12-6-3-9-44(55)23-33-64(58)72-61/h1-36,48-50H,37-40H2,(H,68,74)(H,69,75)
InChIKeyHQQIOHIPIMRSCP-UHFFFAOYSA-N
XLogP15.21
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.16
LogP ≤ 515.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide?
The IUPAC name of 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) is 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide is O=C(Cc1ccc(-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-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide?
The InChIKey is HQQIOHIPIMRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49N5O3/c73-65(37-41-13-15-45(16-14-41)59-34-28-56-53-10-4-1-7-42(53)21-31-62(56)70-59)48-38-49(66(74)68-51-24-17-46(18-25-51)60-35-29-57-54-11-5-2-8-43(54)22-32-63(57)71-60)40-50(39-48)67(75)69-52-26-19-47(20-27-52)61-36-30-58-55-12-6-3-9-44(55)23-33-64(58)72-61/h1-36,48-50H,37-40H2,(H,68,74)(H,69,75).
What are the key properties of 1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(4-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide has a molecular weight of 972.16 g/mol, XLogP of 15.21, 10 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-benzo[f]quinolin-3-ylphenyl)-5-[2-(4-benzo[f]quinolin-3-ylphenyl)acetyl]cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 147828579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).