2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile

C27H15N3 — CID 118397170

IUPAC2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cn2)c1
InChIInChI=1S/C27H15N3/c28-15-17-10-11-29-25(12-17)24-9-8-22(16-30-24)23-13-20-6-4-18-2-1-3-19-5-7-21(14-23)27(20)26(18)19/h1-14,16H
InChIKeyKBTMJSMYZNLFBD-UHFFFAOYSA-N
MW381.44 g/mol
LogP6.58
Rot. Bonds2

About 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile

2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile (PubChem CID 118397170) has the molecular formula C27H15N3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
PubChem CID118397170
Molecular FormulaC27H15N3
Molecular Weight381.44 g/mol
Exact Mass381.13
IUPAC Name2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cn2)c1
InChIInChI=1S/C27H15N3/c28-15-17-10-11-29-25(12-17)24-9-8-22(16-30-24)23-13-20-6-4-18-2-1-3-19-5-7-21(14-23)27(20)26(18)19/h1-14,16H
InChIKeyKBTMJSMYZNLFBD-UHFFFAOYSA-N
XLogP6.58
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 56.58
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-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile?
The IUPAC name of 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile (CID 118397170) is 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cn2)c1.
What is the InChIKey of 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile?
The InChIKey is KBTMJSMYZNLFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3/c28-15-17-10-11-29-25(12-17)24-9-8-22(16-30-24)23-13-20-6-4-18-2-1-3-19-5-7-21(14-23)27(20)26(18)19/h1-14,16H.
What are the key properties of 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile?
2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile is sourced from PubChem (CID 118397170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).