2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran

C28H26O — CID 145470060

IUPAC2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran
SMILESCC(C)(C)C1CC=c2ccc3c(-c4cc5c(o4)C=CCC5)ccc4ccc1c2c43
InChIInChI=1S/C28H26O/c1-28(2,3)23-15-11-18-9-13-21-20(25-16-19-6-4-5-7-24(19)29-25)12-8-17-10-14-22(23)27(18)26(17)21/h5,7-14,16,23H,4,6,15H2,1-3H3
InChIKeySHZZHDKJLQUHKZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP7.25
Rot. Bonds1

About 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran

2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran (PubChem CID 145470060) has the molecular formula C28H26O and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran
PubChem CID145470060
Molecular FormulaC28H26O
Molecular Weight378.52 g/mol
Exact Mass378.20
IUPAC Name2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran
SMILESCC(C)(C)C1CC=c2ccc3c(-c4cc5c(o4)C=CCC5)ccc4ccc1c2c43
InChIInChI=1S/C28H26O/c1-28(2,3)23-15-11-18-9-13-21-20(25-16-19-6-4-5-7-24(19)29-25)12-8-17-10-14-22(23)27(18)26(17)21/h5,7-14,16,23H,4,6,15H2,1-3H3
InChIKeySHZZHDKJLQUHKZ-UHFFFAOYSA-N
XLogP7.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-pyren-1-yl-1-benzofuran
CID 59390386
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine
CID 140516688
4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran
CID 88912607
6-(10-pyren-1-ylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 88564296
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene
CID 155009107
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
CID 140704038
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran?
The IUPAC name of 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran (CID 145470060) is 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran.
What is the SMILES notation for 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran?
The canonical SMILES for 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran is CC(C)(C)C1CC=c2ccc3c(-c4cc5c(o4)C=CCC5)ccc4ccc1c2c43.
What is the InChIKey of 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran?
The InChIKey is SHZZHDKJLQUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O/c1-28(2,3)23-15-11-18-9-13-21-20(25-16-19-6-4-5-7-24(19)29-25)12-8-17-10-14-22(23)27(18)26(17)21/h5,7-14,16,23H,4,6,15H2,1-3H3.
What are the key properties of 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran?
2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran has a molecular weight of 378.52 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-6,7-dihydropyren-1-yl)-4,5-dihydro-1-benzofuran is sourced from PubChem (CID 145470060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).