2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran

C47H28O3 — CID 145470072

IUPAC2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5cc6ccccc6o5)c5ccc2c3c54)cc1
InChIInChI=1S/C47H28O3/c1-27-14-16-28(17-15-27)36-25-37(43-22-29-8-2-5-11-40(29)48-43)33-20-21-35-39(45-24-31-10-4-7-13-42(31)50-45)26-38(34-19-18-32(36)46(33)47(34)35)44-23-30-9-3-6-12-41(30)49-44/h2-26H,1H3
InChIKeyFIRPEYVXOYABNR-UHFFFAOYSA-N
MW640.74 g/mol
LogP13.80
Rot. Bonds4

About 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran

2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran (PubChem CID 145470072) has the molecular formula C47H28O3 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
PubChem CID145470072
Molecular FormulaC47H28O3
Molecular Weight640.74 g/mol
Exact Mass640.20
IUPAC Name2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
SMILESCc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5cc6ccccc6o5)c5ccc2c3c54)cc1
InChIInChI=1S/C47H28O3/c1-27-14-16-28(17-15-27)36-25-37(43-22-29-8-2-5-11-40(29)48-43)33-20-21-35-39(45-24-31-10-4-7-13-42(31)50-45)26-38(34-19-18-32(36)46(33)47(34)35)44-23-30-9-3-6-12-41(30)49-44/h2-26H,1H3
InChIKeyFIRPEYVXOYABNR-UHFFFAOYSA-N
XLogP13.80
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
CID 145470096
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
4-[6-(1-benzofuran-2-yl)-3,8-di(isoquinolin-4-yl)pyren-1-yl]isoquinoline;2-[6-(1-benzofuran-2-yl)-3-(4-methylphenyl)-8-phenylpyren-1-yl]-1-benzofuran;2-[3,6,8-tris(1-benzothiophen-2-yl)pyren-1-yl]-1-benzofuran;2-[3,6,8-tris(furan-2-yl)pyren-1-yl]-1-benzofuran
CID 162234485
2-pyren-1-yl-1-benzofuran
CID 59390386
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351
4-[3-(1-benzofuran-2-yl)-8-quinolin-4-ylpyren-1-yl]quinoline
CID 59390459
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
3-(4-methylphenyl)chromen-2-imine
CID 10657405
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 170526127
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399776

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran?
The IUPAC name of 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran (CID 145470072) is 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran.
What is the SMILES notation for 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran?
The canonical SMILES for 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran is Cc1ccc(-c2cc(-c3cc4ccccc4o3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5cc6ccccc6o5)c5ccc2c3c54)cc1.
What is the InChIKey of 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran?
The InChIKey is FIRPEYVXOYABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28O3/c1-27-14-16-28(17-15-27)36-25-37(43-22-29-8-2-5-11-40(29)48-43)33-20-21-35-39(45-24-31-10-4-7-13-42(31)50-45)26-38(34-19-18-32(36)46(33)47(34)35)44-23-30-9-3-6-12-41(30)49-44/h2-26H,1H3.
What are the key properties of 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran?
2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran has a molecular weight of 640.74 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran is sourced from PubChem (CID 145470072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).