1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene

C50H54 — CID 178182217

IUPAC1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H54/c1-47(2,3)39-25-36(26-40(29-39)48(4,5)6)34-22-35(37-27-41(49(7,8)9)30-42(28-37)50(10,11)12)24-38(23-34)43-20-18-33-17-16-31-14-13-15-32-19-21-44(43)46(33)45(31)32/h13-30H,1-12H3
InChIKeyHXXNQGJTISCNFV-UHFFFAOYSA-N
MW654.98 g/mol
LogP14.77
Rot. Bonds3

About 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene

1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene (PubChem CID 178182217) has the molecular formula C50H54 and a molecular weight of 654.98 g/mol. Its IUPAC name is 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
PubChem CID178182217
Molecular FormulaC50H54
Molecular Weight654.98 g/mol
Exact Mass654.42
IUPAC Name1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H54/c1-47(2,3)39-25-36(26-40(29-39)48(4,5)6)34-22-35(37-27-41(49(7,8)9)30-42(28-37)50(10,11)12)24-38(23-34)43-20-18-33-17-16-31-14-13-15-32-19-21-44(43)46(33)45(31)32/h13-30H,1-12H3
InChIKeyHXXNQGJTISCNFV-UHFFFAOYSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 514.77
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-[3,5-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
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene?
The IUPAC name of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene (CID 178182217) is 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene.
What is the SMILES notation for 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene?
The canonical SMILES for 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene?
The InChIKey is HXXNQGJTISCNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54/c1-47(2,3)39-25-36(26-40(29-39)48(4,5)6)34-22-35(37-27-41(49(7,8)9)30-42(28-37)50(10,11)12)24-38(23-34)43-20-18-33-17-16-31-14-13-15-32-19-21-44(43)46(33)45(31)32/h13-30H,1-12H3.
What are the key properties of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene?
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene has a molecular weight of 654.98 g/mol, XLogP of 14.77, 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(3,5-ditert-butylphenyl)phenyl]pyrene is sourced from PubChem (CID 178182217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).