2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran

C54H50O — CID 59390421

IUPAC2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H50O/c1-52(2,3)37-20-14-33(15-21-37)44-31-45(34-16-22-38(23-17-34)53(4,5)6)41-28-29-43-47(49-30-36-12-10-11-13-48(36)55-49)32-46(42-27-26-40(44)50(41)51(42)43)35-18-24-39(25-19-35)54(7,8)9/h10-32H,1-9H3
InChIKeyKFXOUCXFNDRQBY-UHFFFAOYSA-N
MW714.99 g/mol
LogP15.89
Rot. Bonds4

About 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran

2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran (PubChem CID 59390421) has the molecular formula C54H50O and a molecular weight of 714.99 g/mol. Its IUPAC name is 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
PubChem CID59390421
Molecular FormulaC54H50O
Molecular Weight714.99 g/mol
Exact Mass714.39
IUPAC Name2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H50O/c1-52(2,3)37-20-14-33(15-21-37)44-31-45(34-16-22-38(23-17-34)53(4,5)6)41-28-29-43-47(49-30-36-12-10-11-13-48(36)55-49)32-46(42-27-26-40(44)50(41)51(42)43)35-18-24-39(25-19-35)54(7,8)9/h10-32H,1-9H3
InChIKeyKFXOUCXFNDRQBY-UHFFFAOYSA-N
XLogP15.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran?
The IUPAC name of 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran (CID 59390421) is 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran.
What is the SMILES notation for 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran?
The canonical SMILES for 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3ccc4c(-c5cc6ccccc6o5)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran?
The InChIKey is KFXOUCXFNDRQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50O/c1-52(2,3)37-20-14-33(15-21-37)44-31-45(34-16-22-38(23-17-34)53(4,5)6)41-28-29-43-47(49-30-36-12-10-11-13-48(36)55-49)32-46(42-27-26-40(44)50(41)51(42)43)35-18-24-39(25-19-35)54(7,8)9/h10-32H,1-9H3.
What are the key properties of 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran?
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran has a molecular weight of 714.99 g/mol, XLogP of 15.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran is sourced from PubChem (CID 59390421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).