2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine

C47H35N3 — CID 58028847

IUPAC2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
SMILESCC(C)(C)c1cc2ccc3c(-c4cnc(-c5ccccn5)cn4)cc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C47H35N3/c1-47(2,3)35-24-33-18-21-37-40(36-20-17-32(30-12-6-4-7-13-30)26-39(36)31-14-8-5-9-15-31)27-41(38-22-19-34(25-35)45(33)46(37)38)43-28-50-44(29-49-43)42-16-10-11-23-48-42/h4-29H,1-3H3
InChIKeyXXUIVJOTPHEWKH-UHFFFAOYSA-N
MW641.82 g/mol
LogP12.40
Rot. Bonds5

About 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine

2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine (PubChem CID 58028847) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine.

Molecular Properties

Compound Name2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
PubChem CID58028847
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
SMILESCC(C)(C)c1cc2ccc3c(-c4cnc(-c5ccccn5)cn4)cc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C47H35N3/c1-47(2,3)35-24-33-18-21-37-40(36-20-17-32(30-12-6-4-7-13-30)26-39(36)31-14-8-5-9-15-31)27-41(38-22-19-34(25-35)45(33)46(37)38)43-28-50-44(29-49-43)42-16-10-11-23-48-42/h4-29H,1-3H3
InChIKeyXXUIVJOTPHEWKH-UHFFFAOYSA-N
XLogP12.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 512.40
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-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine?
The IUPAC name of 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine (CID 58028847) is 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine.
What is the SMILES notation for 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine?
The canonical SMILES for 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine is CC(C)(C)c1cc2ccc3c(-c4cnc(-c5ccccn5)cn4)cc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine?
The InChIKey is XXUIVJOTPHEWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c1-47(2,3)35-24-33-18-21-37-40(36-20-17-32(30-12-6-4-7-13-30)26-39(36)31-14-8-5-9-15-31)27-41(38-22-19-34(25-35)45(33)46(37)38)43-28-50-44(29-49-43)42-16-10-11-23-48-42/h4-29H,1-3H3.
What are the key properties of 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine?
2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine has a molecular weight of 641.82 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine is sourced from PubChem (CID 58028847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).