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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Related Compounds

2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-[6-(1-benzofuran-2-yl)-3,8-bis(4-methoxyphenyl)pyren-1-yl]-1-benzofuran
CID 59390327
2-[6-(1-benzofuran-2-yl)-3-(3-tert-butylphenyl)-8-naphthalen-1-ylpyren-1-yl]-1-benzofuran
CID 59390467
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
2-pyren-1-yl-1-benzofuran
CID 59390386
2-[22-(4-tert-butylphenyl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1-benzofuran
CID 59413412
2-[6-(1H-inden-2-yl)-8-(4-methylphenyl)-3-(3-phenylphenyl)pyren-1-yl]-1-benzofuran
CID 145470096
1-(4-tert-butylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;1-(4-methylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;trimethyl-[4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]phenyl]silane
CID 161427818
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549
N-[4-(1-benzofuran-2-yl)phenyl]-4-tert-butyl-2-phenylaniline
CID 171429896
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611

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).