3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine

C40H22N2O — CID 123783805

IUPAC3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3)cccc12
InChIInChI=1S/C40H22N2O/c1-41-36-9-3-8-35-34-7-2-6-33(39(34)43-40(35)36)25-12-10-24(11-13-25)31-19-26-14-16-28-21-32(30-5-4-18-42-23-30)22-29-17-15-27(20-31)37(26)38(28)29/h2-23H
InChIKeyJYRMXXZOEXJWJQ-UHFFFAOYSA-N
MW546.63 g/mol
LogP11.43
Rot. Bonds3

About 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine

3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine (PubChem CID 123783805) has the molecular formula C40H22N2O and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine.

Molecular Properties

Compound Name3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
PubChem CID123783805
Molecular FormulaC40H22N2O
Molecular Weight546.63 g/mol
Exact Mass546.17
IUPAC Name3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3)cccc12
InChIInChI=1S/C40H22N2O/c1-41-36-9-3-8-35-34-7-2-6-33(39(34)43-40(35)36)25-12-10-24(11-13-25)31-19-26-14-16-28-21-32(30-5-4-18-42-23-30)22-29-17-15-27(20-31)37(26)38(28)29/h2-23H
InChIKeyJYRMXXZOEXJWJQ-UHFFFAOYSA-N
XLogP11.43
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760974
3-[4-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760936
3-[4-[4-[6-[4-(4-pyridin-3-ylphenyl)phenyl]dibenzofuran-4-yl]phenyl]phenyl]pyridine
CID 171761270
3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171761299
4-[3-(6-isocyanodibenzofuran-4-yl)-5-pyridin-4-ylphenyl]pyridine
CID 171761135
3-[3-(3,5-dipyridin-4-ylphenyl)-5-[6-[3-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760980
5-[4-(6-isocyanodibenzofuran-4-yl)phenyl]-2-phenylpyridine
CID 171761037
4-phenyl-6-[7-(6-phenylnaphthalen-2-yl)pyren-2-yl]dibenzofuran
CID 174253549
3-[4-[6-[4-(4-tert-butylphenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760818
4-[6-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]dibenzofuran-4-yl]benzonitrile
CID 175610644
2,4-diphenyl-6-[2-[6-(4-pyridin-3-ylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 171761124
2-phenyl-5-[3-(6-phenyldibenzofuran-4-yl)-5-pyridin-3-ylphenyl]pyridine
CID 171760904

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine?
The IUPAC name of 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine (CID 123783805) is 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine.
What is the SMILES notation for 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine?
The canonical SMILES for 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine is [C-]#[N+]c1cccc2c1oc1c(-c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3)cccc12.
What is the InChIKey of 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine?
The InChIKey is JYRMXXZOEXJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O/c1-41-36-9-3-8-35-34-7-2-6-33(39(34)43-40(35)36)25-12-10-24(11-13-25)31-19-26-14-16-28-21-32(30-5-4-18-42-23-30)22-29-17-15-27(20-31)37(26)38(28)29/h2-23H.
What are the key properties of 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine?
3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine has a molecular weight of 546.63 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine is sourced from PubChem (CID 123783805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).