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1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene

C36H38 — CID 123251821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene
SMILESCCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1
InChIInChI=1S/C36H38/c1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30/h5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3
InChIKeyLNCVBNSOTZUSER-UHFFFAOYSA-N
MW470.70 g/mol
LogP8.61
Rot. Bonds10

About 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene

1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene (PubChem CID 123251821) has the molecular formula C36H38 and a molecular weight of 470.70 g/mol. Its IUPAC name is 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene
PubChem CID123251821
Molecular FormulaC36H38
Molecular Weight470.70 g/mol
Exact Mass470.30
IUPAC Name1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene
SMILESCCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1
InChIInChI=1S/C36H38/c1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30/h5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3
InChIKeyLNCVBNSOTZUSER-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene?
The IUPAC name of 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene (CID 123251821) is 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene.
What is the SMILES notation for 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene?
The canonical SMILES for 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene is CCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1.
What is the InChIKey of 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene?
The InChIKey is LNCVBNSOTZUSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38/c1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30/h5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3.
What are the key properties of 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene?
1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene has a molecular weight of 470.70 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene is sourced from PubChem (CID 123251821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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