2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine

C30H28N4 — CID 130431796

IUPAC2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine
SMILESCc1ccc(C)n1-c1cc(/C(=C/c2ccccn2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C30H28N4/c1-21-13-14-22(2)33(21)29-18-26(19-30(32-29)34-23(3)15-16-24(34)4)28(25-10-6-5-7-11-25)20-27-12-8-9-17-31-27/h5-20H,1-4H3/b28-20+
InChIKeyCRRQAVKRCWWVLH-VFCFBJKWSA-N
MW444.58 g/mol
LogP6.88
Rot. Bonds5

About 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine

2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine (PubChem CID 130431796) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine.

Molecular Properties

Compound Name2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine
PubChem CID130431796
Molecular FormulaC30H28N4
Molecular Weight444.58 g/mol
Exact Mass444.23
IUPAC Name2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine
SMILESCc1ccc(C)n1-c1cc(/C(=C/c2ccccn2)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C30H28N4/c1-21-13-14-22(2)33(21)29-18-26(19-30(32-29)34-23(3)15-16-24(34)4)28(25-10-6-5-7-11-25)20-27-12-8-9-17-31-27/h5-20H,1-4H3/b28-20+
InChIKeyCRRQAVKRCWWVLH-VFCFBJKWSA-N
XLogP6.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine?
The IUPAC name of 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine (CID 130431796) is 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine.
What is the SMILES notation for 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine?
The canonical SMILES for 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine is Cc1ccc(C)n1-c1cc(/C(=C/c2ccccn2)c2ccccc2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine?
The InChIKey is CRRQAVKRCWWVLH-VFCFBJKWSA-N. The full InChI is InChI=1S/C30H28N4/c1-21-13-14-22(2)33(21)29-18-26(19-30(32-29)34-23(3)15-16-24(34)4)28(25-10-6-5-7-11-25)20-27-12-8-9-17-31-27/h5-20H,1-4H3/b28-20+.
What are the key properties of 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine?
2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine has a molecular weight of 444.58 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine is sourced from PubChem (CID 130431796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).