1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene

C66H54 — CID 20596778

IUPAC1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)c4)ccc4ccc1c2c43
InChIInChI=1S/C66H54/c1-64(2,3)55-31-19-40-13-25-49-46(22-10-37-16-28-52(55)61(40)58(37)49)43-34-44(47-23-11-38-17-29-53-56(65(4,5)6)32-20-41-14-26-50(47)59(38)62(41)53)36-45(35-43)48-24-12-39-18-30-54-57(66(7,8)9)33-21-42-15-27-51(48)60(39)63(42)54/h10-36H,1-9H3
InChIKeyXYGSBNMAVOHJDW-UHFFFAOYSA-N
MW847.16 g/mol
LogP19.27
Rot. Bonds3

About 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene

1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene (PubChem CID 20596778) has the molecular formula C66H54 and a molecular weight of 847.16 g/mol. Its IUPAC name is 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene.

Molecular Properties

Compound Name1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
PubChem CID20596778
Molecular FormulaC66H54
Molecular Weight847.16 g/mol
Exact Mass846.42
IUPAC Name1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)c4)ccc4ccc1c2c43
InChIInChI=1S/C66H54/c1-64(2,3)55-31-19-40-13-25-49-46(22-10-37-16-28-52(55)61(40)58(37)49)43-34-44(47-23-11-38-17-29-53-56(65(4,5)6)32-20-41-14-26-50(47)59(38)62(41)53)36-45(35-43)48-24-12-39-18-30-54-57(66(7,8)9)33-21-42-15-27-51(48)60(39)63(42)54/h10-36H,1-9H3
InChIKeyXYGSBNMAVOHJDW-UHFFFAOYSA-N
XLogP19.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 519.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-ditert-butylpyrene
CID 628771
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
CID 141380133
3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
CID 139341370
1-tert-butylcoronene
CID 23533016
1,6-bis[3,5-bis(4-methoxyphenyl)phenyl]pyrene
CID 171600428
9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 157368948
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene?
The IUPAC name of 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene (CID 20596778) is 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene.
What is the SMILES notation for 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene?
The canonical SMILES for 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene is CC(C)(C)c1ccc2ccc3c(-c4cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)cc(-c5ccc6ccc7c(C(C)(C)C)ccc8ccc5c6c87)c4)ccc4ccc1c2c43.
What is the InChIKey of 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene?
The InChIKey is XYGSBNMAVOHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54/c1-64(2,3)55-31-19-40-13-25-49-46(22-10-37-16-28-52(55)61(40)58(37)49)43-34-44(47-23-11-38-17-29-53-56(65(4,5)6)32-20-41-14-26-50(47)59(38)62(41)53)36-45(35-43)48-24-12-39-18-30-54-57(66(7,8)9)33-21-42-15-27-51(48)60(39)63(42)54/h10-36H,1-9H3.
What are the key properties of 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene?
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene has a molecular weight of 847.16 g/mol, XLogP of 19.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene is sourced from PubChem (CID 20596778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).