N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide

C77H85NO — CID 59816799

IUPACN-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)(C)C)cc3)cc(/C=C/c3cc(/C=C/c4cc(/C=C/c5ccc(C(C)(C)C)cc5)cc(/C=C/c5ccc(C(C)(C)C)cc5)c4)cc(CNC(=O)C4CCCC4)c3)c2)cc1
InChIInChI=1S/C77H85NO/c1-74(2,3)69-37-29-55(30-38-69)17-21-59-45-60(22-18-56-31-39-70(40-32-56)75(4,5)6)48-63(47-59)25-27-65-51-66(53-67(52-65)54-78-73(79)68-15-13-14-16-68)28-26-64-49-61(23-19-57-33-41-71(42-34-57)76(7,8)9)46-62(50-64)24-20-58-35-43-72(44-36-58)77(10,11)12/h17-53,68H,13-16,54H2,1-12H3,(H,78,79)/b21-17+,22-18+,23-19+,24-20+,27-25+,28-26+
InChIKeyHATMRZQIYFSAJY-CRVHTOAZSA-N
MW1040.53 g/mol
LogP20.71
Rot. Bonds15

About N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide

N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide (PubChem CID 59816799) has the molecular formula C77H85NO and a molecular weight of 1040.53 g/mol. Its IUPAC name is N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide
PubChem CID59816799
Molecular FormulaC77H85NO
Molecular Weight1040.53 g/mol
Exact Mass1039.66
IUPAC NameN-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)(C)C)cc3)cc(/C=C/c3cc(/C=C/c4cc(/C=C/c5ccc(C(C)(C)C)cc5)cc(/C=C/c5ccc(C(C)(C)C)cc5)c4)cc(CNC(=O)C4CCCC4)c3)c2)cc1
InChIInChI=1S/C77H85NO/c1-74(2,3)69-37-29-55(30-38-69)17-21-59-45-60(22-18-56-31-39-70(40-32-56)75(4,5)6)48-63(47-59)25-27-65-51-66(53-67(52-65)54-78-73(79)68-15-13-14-16-68)28-26-64-49-61(23-19-57-33-41-71(42-34-57)76(7,8)9)46-62(50-64)24-20-58-35-43-72(44-36-58)77(10,11)12/h17-53,68H,13-16,54H2,1-12H3,(H,78,79)/b21-17+,22-18+,23-19+,24-20+,27-25+,28-26+
InChIKeyHATMRZQIYFSAJY-CRVHTOAZSA-N
XLogP20.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.53
LogP ≤ 520.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide (CID 59816799) is N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide is CC(C)(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)(C)C)cc3)cc(/C=C/c3cc(/C=C/c4cc(/C=C/c5ccc(C(C)(C)C)cc5)cc(/C=C/c5ccc(C(C)(C)C)cc5)c4)cc(CNC(=O)C4CCCC4)c3)c2)cc1.
What is the InChIKey of N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide?
The InChIKey is HATMRZQIYFSAJY-CRVHTOAZSA-N. The full InChI is InChI=1S/C77H85NO/c1-74(2,3)69-37-29-55(30-38-69)17-21-59-45-60(22-18-56-31-39-70(40-32-56)75(4,5)6)48-63(47-59)25-27-65-51-66(53-67(52-65)54-78-73(79)68-15-13-14-16-68)28-26-64-49-61(23-19-57-33-41-71(42-34-57)76(7,8)9)46-62(50-64)24-20-58-35-43-72(44-36-58)77(10,11)12/h17-53,68H,13-16,54H2,1-12H3,(H,78,79)/b21-17+,22-18+,23-19+,24-20+,27-25+,28-26+.
What are the key properties of N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide?
N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide has a molecular weight of 1040.53 g/mol, XLogP of 20.71, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 59816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).