1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide

C52H40N2O2 — CID 101376470

IUPAC1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide
SMILESC[C@H](c1ccccc1)N(C(=O)c1ccc(C(=O)N(c2ccc(C#Cc3ccccc3)cc2)[C@H](C)c2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C52H40N2O2/c1-39(45-19-11-5-12-20-45)53(49-35-27-43(28-36-49)25-23-41-15-7-3-8-16-41)51(55)47-31-33-48(34-32-47)52(56)54(40(2)46-21-13-6-14-22-46)50-37-29-44(30-38-50)26-24-42-17-9-4-10-18-42/h3-22,27-40H,1-2H3/t39-,40-/m1/s1
InChIKeyFMPGYOZYPVAVEW-XRSDMRJBSA-N
MW724.90 g/mol
LogP11.30
Rot. Bonds8

About 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 101376470) has the molecular formula C52H40N2O2 and a molecular weight of 724.90 g/mol. Its IUPAC name is 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID101376470
Molecular FormulaC52H40N2O2
Molecular Weight724.90 g/mol
Exact Mass724.31
IUPAC Name1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide
SMILESC[C@H](c1ccccc1)N(C(=O)c1ccc(C(=O)N(c2ccc(C#Cc3ccccc3)cc2)[C@H](C)c2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C52H40N2O2/c1-39(45-19-11-5-12-20-45)53(49-35-27-43(28-36-49)25-23-41-15-7-3-8-16-41)51(55)47-31-33-48(34-32-47)52(56)54(40(2)46-21-13-6-14-22-46)50-37-29-44(30-38-50)26-24-42-17-9-4-10-18-42/h3-22,27-40H,1-2H3/t39-,40-/m1/s1
InChIKeyFMPGYOZYPVAVEW-XRSDMRJBSA-N
XLogP11.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 162689999
N-[(1R)-1-phenylethyl]-4-(4-pyridin-4-ylphenyl)-N-[4-(4-pyridin-4-ylphenyl)phenyl]benzamide
CID 101475849
4-methoxy-N-phenyl-N-[(1S)-1-phenylethyl]benzamide
CID 162689980
N-hydroxy-N-(1-phenylethyl)benzamide
CID 23260477
4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide
CID 142414670
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(2-oxo-1,2-diphenylethyl)benzene-1,4-dicarboxamide
CID 43833720
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-(benzenecarbonothioyl)-N-(1-phenylethyl)benzamide
CID 13262498
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
N-[(1S)-1-phenylethyl]-N-propa-1,2-dienylbenzamide
CID 102245919
4-(2-phenylethynyl)benzamide
CID 23130608
4-(2-phenylethynyl)benzoyl chloride
CID 11413793

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide (CID 101376470) is 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide is C[C@H](c1ccccc1)N(C(=O)c1ccc(C(=O)N(c2ccc(C#Cc3ccccc3)cc2)[C@H](C)c2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is FMPGYOZYPVAVEW-XRSDMRJBSA-N. The full InChI is InChI=1S/C52H40N2O2/c1-39(45-19-11-5-12-20-45)53(49-35-27-43(28-36-49)25-23-41-15-7-3-8-16-41)51(55)47-31-33-48(34-32-47)52(56)54(40(2)46-21-13-6-14-22-46)50-37-29-44(30-38-50)26-24-42-17-9-4-10-18-42/h3-22,27-40H,1-2H3/t39-,40-/m1/s1.
What are the key properties of 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 724.90 g/mol, XLogP of 11.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 101376470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).