1,8-bis[2-(4-propylphenyl)ethynyl]pyrene

C38H30 — CID 71535453

IUPAC1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
SMILESCCCc1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(CCC)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C38H30/c1-3-5-27-7-11-29(12-8-27)15-17-31-19-21-33-23-24-34-22-20-32(36-26-25-35(31)37(33)38(34)36)18-16-30-13-9-28(6-4-2)10-14-30/h7-14,19-26H,3-6H2,1-2H3
InChIKeyPPQAZFCHFKVFSS-UHFFFAOYSA-N
MW486.66 g/mol
LogP9.29
Rot. Bonds4

About 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene

1,8-bis[2-(4-propylphenyl)ethynyl]pyrene (PubChem CID 71535453) has the molecular formula C38H30 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
PubChem CID71535453
Molecular FormulaC38H30
Molecular Weight486.66 g/mol
Exact Mass486.23
IUPAC Name1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
SMILESCCCc1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(CCC)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C38H30/c1-3-5-27-7-11-29(12-8-27)15-17-31-19-21-33-23-24-34-22-20-32(36-26-25-35(31)37(33)38(34)36)18-16-30-13-9-28(6-4-2)10-14-30/h7-14,19-26H,3-6H2,1-2H3
InChIKeyPPQAZFCHFKVFSS-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139851165
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate
CID 11721827

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene?
The IUPAC name of 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene (CID 71535453) is 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene.
What is the SMILES notation for 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene?
The canonical SMILES for 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene is CCCc1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(CCC)cc5)c5ccc2c3c45)cc1.
What is the InChIKey of 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene?
The InChIKey is PPQAZFCHFKVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30/c1-3-5-27-7-11-29(12-8-27)15-17-31-19-21-33-23-24-34-22-20-32(36-26-25-35(31)37(33)38(34)36)18-16-30-13-9-28(6-4-2)10-14-30/h7-14,19-26H,3-6H2,1-2H3.
What are the key properties of 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene?
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene has a molecular weight of 486.66 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[2-(4-propylphenyl)ethynyl]pyrene is sourced from PubChem (CID 71535453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).