2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran

C52H36O2 — CID 59390467

IUPAC2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
SMILESCC(C)(C)c1cccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cccc6ccccc56)cc(-c5cc6ccccc6o5)c5ccc2c3c54)c1
InChIInChI=1S/C52H36O2/c1-52(2,3)35-17-10-16-32(26-35)42-29-44(48-27-33-13-5-8-20-46(33)53-48)40-25-23-39-43(37-19-11-15-31-12-4-7-18-36(31)37)30-45(41-24-22-38(42)50(40)51(39)41)49-28-34-14-6-9-21-47(34)54-49/h4-30H,1-3H3
InChIKeyBEUMGDGAFVOTOO-UHFFFAOYSA-N
MW692.86 g/mol
LogP15.20
Rot. Bonds4

About 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran

2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran (PubChem CID 59390467) has the molecular formula C52H36O2 and a molecular weight of 692.86 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
PubChem CID59390467
Molecular FormulaC52H36O2
Molecular Weight692.86 g/mol
Exact Mass692.27
IUPAC Name2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
SMILESCC(C)(C)c1cccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cccc6ccccc56)cc(-c5cc6ccccc6o5)c5ccc2c3c54)c1
InChIInChI=1S/C52H36O2/c1-52(2,3)35-17-10-16-32(26-35)42-29-44(48-27-33-13-5-8-20-46(33)53-48)40-25-23-39-43(37-19-11-15-31-12-4-7-18-36(31)37)30-45(41-24-22-38(42)50(40)51(39)41)49-28-34-14-6-9-21-47(34)54-49/h4-30H,1-3H3
InChIKeyBEUMGDGAFVOTOO-UHFFFAOYSA-N
XLogP15.20
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
CID 59390459
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
2-pyren-1-yl-1-benzofuran
CID 59390386
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran (CID 59390467) is 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran is CC(C)(C)c1cccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cccc6ccccc56)cc(-c5cc6ccccc6o5)c5ccc2c3c54)c1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran?
The InChIKey is BEUMGDGAFVOTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36O2/c1-52(2,3)35-17-10-16-32(26-35)42-29-44(48-27-33-13-5-8-20-46(33)53-48)40-25-23-39-43(37-19-11-15-31-12-4-7-18-36(31)37)30-45(41-24-22-38(42)50(40)51(39)41)49-28-34-14-6-9-21-47(34)54-49/h4-30H,1-3H3.
What are the key properties of 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran?
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran has a molecular weight of 692.86 g/mol, XLogP of 15.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran is sourced from PubChem (CID 59390467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).