1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene

C42H36 — CID 101464376

IUPAC1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
SMILESCC(C)(C)c1ccc(C#Cc2ccc(C#C/C=C/C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36/c1-41(2,3)39-29-25-37(26-30-39)23-21-35-17-13-33(14-18-35)11-9-7-8-10-12-34-15-19-36(20-16-34)22-24-38-27-31-40(32-28-38)42(4,5)6/h7-8,13-20,25-32H,1-6H3/b8-7+
InChIKeyVPRMXPACTKWQIC-BQYQJAHWSA-N
MW540.75 g/mol
LogP9.04
Rot. Bonds

About 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene

1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene (PubChem CID 101464376) has the molecular formula C42H36 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
PubChem CID101464376
Molecular FormulaC42H36
Molecular Weight540.75 g/mol
Exact Mass540.28
IUPAC Name1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
SMILESCC(C)(C)c1ccc(C#Cc2ccc(C#C/C=C/C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36/c1-41(2,3)39-29-25-37(26-30-39)23-21-35-17-13-33(14-18-35)11-9-7-8-10-12-34-15-19-36(20-16-34)22-24-38-27-31-40(32-28-38)42(4,5)6/h7-8,13-20,25-32H,1-6H3/b8-7+
InChIKeyVPRMXPACTKWQIC-BQYQJAHWSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
CID 101349541
CID 101349541
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
CID 70534569
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene (CID 101464376) is 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene is CC(C)(C)c1ccc(C#Cc2ccc(C#C/C=C/C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene?
The InChIKey is VPRMXPACTKWQIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C42H36/c1-41(2,3)39-29-25-37(26-30-39)23-21-35-17-13-33(14-18-35)11-9-7-8-10-12-34-15-19-36(20-16-34)22-24-38-27-31-40(32-28-38)42(4,5)6/h7-8,13-20,25-32H,1-6H3/b8-7+.
What are the key properties of 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene?
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene has a molecular weight of 540.75 g/mol, XLogP of 9.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 101464376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).