2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran

C60H38O2 — CID 58556266

IUPAC2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9ccc(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cc9c8c7)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C60H38O2/c1-60(2,3)43-27-41-10-9-36-12-20-45(47-22-14-42(28-43)57(41)59(36)47)40-18-26-55-51(32-40)49-30-38(16-24-53(49)62-55)37-15-23-52-48(29-37)50-31-39(17-25-54(50)61-52)44-19-11-35-8-7-33-5-4-6-34-13-21-46(44)58(35)56(33)34/h4-32H,1-3H3
InChIKeyYZTULAZKCAEDTH-UHFFFAOYSA-N
MW790.96 g/mol
LogP17.58
Rot. Bonds3

About 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran

2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran (PubChem CID 58556266) has the molecular formula C60H38O2 and a molecular weight of 790.96 g/mol. Its IUPAC name is 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran.

Molecular Properties

Compound Name2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
PubChem CID58556266
Molecular FormulaC60H38O2
Molecular Weight790.96 g/mol
Exact Mass790.29
IUPAC Name2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9ccc(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cc9c8c7)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C60H38O2/c1-60(2,3)43-27-41-10-9-36-12-20-45(47-22-14-42(28-43)57(41)59(36)47)40-18-26-55-51(32-40)49-30-38(16-24-53(49)62-55)37-15-23-52-48(29-37)50-31-39(17-25-54(50)61-52)44-19-11-35-8-7-33-5-4-6-34-13-21-46(44)58(35)56(33)34/h4-32H,1-3H3
InChIKeyYZTULAZKCAEDTH-UHFFFAOYSA-N
XLogP17.58
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The IUPAC name of 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran (CID 58556266) is 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran.
What is the SMILES notation for 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The canonical SMILES for 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran is CC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7ccc8oc9ccc(-c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)cc9c8c7)cc6c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The InChIKey is YZTULAZKCAEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38O2/c1-60(2,3)43-27-41-10-9-36-12-20-45(47-22-14-42(28-43)57(41)59(36)47)40-18-26-55-51(32-40)49-30-38(16-24-53(49)62-55)37-15-23-52-48(29-37)50-31-39(17-25-54(50)61-52)44-19-11-35-8-7-33-5-4-6-34-13-21-46(44)58(35)56(33)34/h4-32H,1-3H3.
What are the key properties of 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran has a molecular weight of 790.96 g/mol, XLogP of 17.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran is sourced from PubChem (CID 58556266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).