1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene

C40H34O — CID 123848132

IUPAC1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
SMILESc1cc2ccc3ccc(CCCCOCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C40H34O/c1(7-27-13-15-33-19-17-29-9-5-11-31-21-23-35(27)39(33)37(29)31)3-25-41-26-4-2-8-28-14-16-34-20-18-30-10-6-12-32-22-24-36(28)40(34)38(30)32/h5-6,9-24H,1-4,7-8,25-26H2
InChIKeyPGNUWERSFWKGKZ-UHFFFAOYSA-N
MW530.71 g/mol
LogP10.84
Rot. Bonds10

About 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene

1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene (PubChem CID 123848132) has the molecular formula C40H34O and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene.

Molecular Properties

Compound Name1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
PubChem CID123848132
Molecular FormulaC40H34O
Molecular Weight530.71 g/mol
Exact Mass530.26
IUPAC Name1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
SMILESc1cc2ccc3ccc(CCCCOCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C40H34O/c1(7-27-13-15-33-19-17-29-9-5-11-31-21-23-35(27)39(33)37(29)31)3-25-41-26-4-2-8-28-14-16-34-20-18-30-10-6-12-32-22-24-36(28)40(34)38(30)32/h5-6,9-24H,1-4,7-8,25-26H2
InChIKeyPGNUWERSFWKGKZ-UHFFFAOYSA-N
XLogP10.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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dichloro-methyl-(6-pyren-1-ylhexoxy)silane
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12-pyren-1-yldodecyl methanesulfonate
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1-hexadecylpyrene
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CID 90292871
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene?
The IUPAC name of 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene (CID 123848132) is 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene.
What is the SMILES notation for 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene?
The canonical SMILES for 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene is c1cc2ccc3ccc(CCCCOCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene?
The InChIKey is PGNUWERSFWKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O/c1(7-27-13-15-33-19-17-29-9-5-11-31-21-23-35(27)39(33)37(29)31)3-25-41-26-4-2-8-28-14-16-34-20-18-30-10-6-12-32-22-24-36(28)40(34)38(30)32/h5-6,9-24H,1-4,7-8,25-26H2.
What are the key properties of 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene?
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene has a molecular weight of 530.71 g/mol, XLogP of 10.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene is sourced from PubChem (CID 123848132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).