2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine

C44H26N4O — CID 59390397

IUPAC2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine
SMILESc1ccc(-c2cccc(-c3ccc4ccc5c(-c6cc7ccccc7o6)cc(-c6cccc(-c7ccccn7)n6)c6ccc3c4c65)n2)nc1
InChIInChI=1S/C44H26N4O/c1-2-16-41-28(9-1)25-42(49-41)34-26-33(36-13-8-15-40(48-36)38-11-4-6-24-46-38)31-22-21-30-29(19-17-27-18-20-32(34)44(31)43(27)30)35-12-7-14-39(47-35)37-10-3-5-23-45-37/h1-26H
InChIKeyVOJLKLWJISKEQK-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.25
Rot. Bonds5

About 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine

2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine (PubChem CID 59390397) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine
PubChem CID59390397
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine
SMILESc1ccc(-c2cccc(-c3ccc4ccc5c(-c6cc7ccccc7o6)cc(-c6cccc(-c7ccccn7)n6)c6ccc3c4c65)n2)nc1
InChIInChI=1S/C44H26N4O/c1-2-16-41-28(9-1)25-42(49-41)34-26-33(36-13-8-15-40(48-36)38-11-4-6-24-46-38)31-22-21-30-29(19-17-27-18-20-32(34)44(31)43(27)30)35-12-7-14-39(47-35)37-10-3-5-23-45-37/h1-26H
InChIKeyVOJLKLWJISKEQK-UHFFFAOYSA-N
XLogP11.25
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine (CID 59390397) is 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine is c1ccc(-c2cccc(-c3ccc4ccc5c(-c6cc7ccccc7o6)cc(-c6cccc(-c7ccccn7)n6)c6ccc3c4c65)n2)nc1.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine?
The InChIKey is VOJLKLWJISKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-16-41-28(9-1)25-42(49-41)34-26-33(36-13-8-15-40(48-36)38-11-4-6-24-46-38)31-22-21-30-29(19-17-27-18-20-32(34)44(31)43(27)30)35-12-7-14-39(47-35)37-10-3-5-23-45-37/h1-26H.
What are the key properties of 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine?
2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine has a molecular weight of 626.72 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)-8-(6-pyridin-2-yl-2-pyridinyl)pyren-1-yl]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 59390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).