6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline

C36H22N4O — CID 129085801

IUPAC6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5oc6ccccc6c45)nc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-19-20-29(37-22-25)34-33-27-16-8-10-18-32(27)41-35(33)26-15-7-9-17-28(26)38-34/h1-22H
InChIKeyBHYMPJFMMKSKSJ-UHFFFAOYSA-N
MW526.60 g/mol
LogP8.99
Rot. Bonds4

About 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline

6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 129085801) has the molecular formula C36H22N4O and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

Compound Name6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline
PubChem CID129085801
Molecular FormulaC36H22N4O
Molecular Weight526.60 g/mol
Exact Mass526.18
IUPAC Name6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5oc6ccccc6c45)nc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-19-20-29(37-22-25)34-33-27-16-8-10-18-32(27)41-35(33)26-15-7-9-17-28(26)38-34/h1-22H
InChIKeyBHYMPJFMMKSKSJ-UHFFFAOYSA-N
XLogP8.99
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline?
The IUPAC name of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline (CID 129085801) is 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline.
What is the SMILES notation for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline?
The canonical SMILES for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5oc6ccccc6c45)nc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline?
The InChIKey is BHYMPJFMMKSKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-19-20-29(37-22-25)34-33-27-16-8-10-18-32(27)41-35(33)26-15-7-9-17-28(26)38-34/h1-22H.
What are the key properties of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline?
6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 526.60 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 129085801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).