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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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).