1,2,3,4-tetrakis(4-hexylphenyl)pyrene

C64H74 — CID 165177042

IUPAC1,2,3,4-tetrakis(4-hexylphenyl)pyrene
SMILESCCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3ccc4cccc5cc(-c6ccc(CCCCCC)cc6)c(c2-c2ccc(CCCCCC)cc2)c3c45)cc1
InChIInChI=1S/C64H74/c1-5-9-13-17-22-47-28-36-51(37-29-47)58-46-56-27-21-26-52-44-45-57-60(53-38-30-48(31-39-53)23-18-14-10-6-2)61(54-40-32-49(33-41-54)24-19-15-11-7-3)62(64(58)63(57)59(52)56)55-42-34-50(35-43-55)25-20-16-12-8-4/h21,26-46H,5-20,22-25H2,1-4H3
InChIKeySUNAYQOOUPBOFA-UHFFFAOYSA-N
MW843.30 g/mol
LogP19.74
Rot. Bonds24

About 1,2,3,4-tetrakis(4-hexylphenyl)pyrene

1,2,3,4-tetrakis(4-hexylphenyl)pyrene (PubChem CID 165177042) has the molecular formula C64H74 and a molecular weight of 843.30 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(4-hexylphenyl)pyrene.

Molecular Properties

Compound Name1,2,3,4-tetrakis(4-hexylphenyl)pyrene
PubChem CID165177042
Molecular FormulaC64H74
Molecular Weight843.30 g/mol
Exact Mass842.58
IUPAC Name1,2,3,4-tetrakis(4-hexylphenyl)pyrene
SMILESCCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3ccc4cccc5cc(-c6ccc(CCCCCC)cc6)c(c2-c2ccc(CCCCCC)cc2)c3c45)cc1
InChIInChI=1S/C64H74/c1-5-9-13-17-22-47-28-36-51(37-29-47)58-46-56-27-21-26-52-44-45-57-60(53-38-30-48(31-39-53)23-18-14-10-6-2)61(54-40-32-49(33-41-54)24-19-15-11-7-3)62(64(58)63(57)59(52)56)55-42-34-50(35-43-55)25-20-16-12-8-4/h21,26-46H,5-20,22-25H2,1-4H3
InChIKeySUNAYQOOUPBOFA-UHFFFAOYSA-N
XLogP19.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.30
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine
CID 87695237
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
CID 23657871
1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
5-bromo-2-octylpyrene
CID 140890961
1,2,3,4-tetraoctylpyrene
CID 149434411
1-hexadecylpyrene
CID 12966317

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis(4-hexylphenyl)pyrene?
The IUPAC name of 1,2,3,4-tetrakis(4-hexylphenyl)pyrene (CID 165177042) is 1,2,3,4-tetrakis(4-hexylphenyl)pyrene.
What is the SMILES notation for 1,2,3,4-tetrakis(4-hexylphenyl)pyrene?
The canonical SMILES for 1,2,3,4-tetrakis(4-hexylphenyl)pyrene is CCCCCCc1ccc(-c2c(-c3ccc(CCCCCC)cc3)c3ccc4cccc5cc(-c6ccc(CCCCCC)cc6)c(c2-c2ccc(CCCCCC)cc2)c3c45)cc1.
What is the InChIKey of 1,2,3,4-tetrakis(4-hexylphenyl)pyrene?
The InChIKey is SUNAYQOOUPBOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74/c1-5-9-13-17-22-47-28-36-51(37-29-47)58-46-56-27-21-26-52-44-45-57-60(53-38-30-48(31-39-53)23-18-14-10-6-2)61(54-40-32-49(33-41-54)24-19-15-11-7-3)62(64(58)63(57)59(52)56)55-42-34-50(35-43-55)25-20-16-12-8-4/h21,26-46H,5-20,22-25H2,1-4H3.
What are the key properties of 1,2,3,4-tetrakis(4-hexylphenyl)pyrene?
1,2,3,4-tetrakis(4-hexylphenyl)pyrene has a molecular weight of 843.30 g/mol, XLogP of 19.74, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis(4-hexylphenyl)pyrene is sourced from PubChem (CID 165177042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).