N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide

C51H41N5O3 — CID 59572146

IUPACN-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C#Cc2ccccc2)cc1)Nc1ccc(C(=O)Nc2ccc(C#CC3CCCCC3)cc2)cc1NC(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C51H41N5O3/c57-49(52-44-29-22-40(23-30-44)19-16-37-10-4-1-5-11-37)43-28-35-47(55-50(58)53-45-31-24-41(25-32-45)20-17-38-12-6-2-7-13-38)48(36-43)56-51(59)54-46-33-26-42(27-34-46)21-18-39-14-8-3-9-15-39/h2-3,6-9,12-15,22-37H,1,4-5,10-11H2,(H,52,57)(H2,53,55,58)(H2,54,56,59)
InChIKeyMHAXITPWZOCHJV-UHFFFAOYSA-N
MW771.92 g/mol
LogP10.96
Rot. Bonds6

About N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide

N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide (PubChem CID 59572146) has the molecular formula C51H41N5O3 and a molecular weight of 771.92 g/mol. Its IUPAC name is N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide
PubChem CID59572146
Molecular FormulaC51H41N5O3
Molecular Weight771.92 g/mol
Exact Mass771.32
IUPAC NameN-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C#Cc2ccccc2)cc1)Nc1ccc(C(=O)Nc2ccc(C#CC3CCCCC3)cc2)cc1NC(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C51H41N5O3/c57-49(52-44-29-22-40(23-30-44)19-16-37-10-4-1-5-11-37)43-28-35-47(55-50(58)53-45-31-24-41(25-32-45)20-17-38-12-6-2-7-13-38)48(36-43)56-51(59)54-46-33-26-42(27-34-46)21-18-39-14-8-3-9-15-39/h2-3,6-9,12-15,22-37H,1,4-5,10-11H2,(H,52,57)(H2,53,55,58)(H2,54,56,59)
InChIKeyMHAXITPWZOCHJV-UHFFFAOYSA-N
XLogP10.96
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.92
LogP ≤ 510.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide with MolForge

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Related Compounds

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CID 112825422
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CID 141480879
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CID 91807581

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide (CID 59572146) is N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide is O=C(Nc1ccc(C#Cc2ccccc2)cc1)Nc1ccc(C(=O)Nc2ccc(C#CC3CCCCC3)cc2)cc1NC(=O)Nc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide?
The InChIKey is MHAXITPWZOCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5O3/c57-49(52-44-29-22-40(23-30-44)19-16-37-10-4-1-5-11-37)43-28-35-47(55-50(58)53-45-31-24-41(25-32-45)20-17-38-12-6-2-7-13-38)48(36-43)56-51(59)54-46-33-26-42(27-34-46)21-18-39-14-8-3-9-15-39/h2-3,6-9,12-15,22-37H,1,4-5,10-11H2,(H,52,57)(H2,53,55,58)(H2,54,56,59).
What are the key properties of N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide?
N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide has a molecular weight of 771.92 g/mol, XLogP of 10.96, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 59572146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).