1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene

C68H54 — CID 59391221

IUPAC1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H54/c1-67(2,3)51-33-29-49(30-34-51)63-41-61(47-25-21-45(22-26-47)55-19-11-15-43-13-7-9-17-53(43)55)57-38-40-60-64(50-31-35-52(36-32-50)68(4,5)6)42-62(58-37-39-59(63)65(57)66(58)60)48-27-23-46(24-28-48)56-20-12-16-44-14-8-10-18-54(44)56/h7-42H,1-6H3
InChIKeyFCVAMCCCHHZACM-UHFFFAOYSA-N
MW871.18 g/mol
LogP19.49
Rot. Bonds6

About 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene

1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene (PubChem CID 59391221) has the molecular formula C68H54 and a molecular weight of 871.18 g/mol. Its IUPAC name is 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
PubChem CID59391221
Molecular FormulaC68H54
Molecular Weight871.18 g/mol
Exact Mass870.42
IUPAC Name1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H54/c1-67(2,3)51-33-29-49(30-34-51)63-41-61(47-25-21-45(22-26-47)55-19-11-15-43-13-7-9-17-53(43)55)57-38-40-60-64(50-31-35-52(36-32-50)68(4,5)6)42-62(58-37-39-59(63)65(57)66(58)60)48-27-23-46(24-28-48)56-20-12-16-44-14-8-10-18-54(44)56/h7-42H,1-6H3
InChIKeyFCVAMCCCHHZACM-UHFFFAOYSA-N
XLogP19.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.18
LogP ≤ 519.49
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

1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(2-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(3-phenylphenyl)pyrene;1,3,6-tris(4-naphthalen-1-ylphenyl)-8-(4-phenylphenyl)pyrene
CID 159896209
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene?
The IUPAC name of 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene (CID 59391221) is 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene.
What is the SMILES notation for 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene?
The canonical SMILES for 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene?
The InChIKey is FCVAMCCCHHZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54/c1-67(2,3)51-33-29-49(30-34-51)63-41-61(47-25-21-45(22-26-47)55-19-11-15-43-13-7-9-17-53(43)55)57-38-40-60-64(50-31-35-52(36-32-50)68(4,5)6)42-62(58-37-39-59(63)65(57)66(58)60)48-27-23-46(24-28-48)56-20-12-16-44-14-8-10-18-54(44)56/h7-42H,1-6H3.
What are the key properties of 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene?
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene has a molecular weight of 871.18 g/mol, XLogP of 19.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene is sourced from PubChem (CID 59391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).