2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile

C44H32N4 — CID 90054765

About 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile

2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile (PubChem CID 90054765) has the molecular formula C44H32N4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile
• PubChem CID: 90054765
• Molecular Formula: C44H32N4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.26
• IUPAC Name: 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)C1c1ccccc1C#N
• InChI: InChI=1S/C44H32N4/c1-44(2)36-16-8-9-17-39(36)48(43(44)33-15-7-6-12-31(33)28-45)38-26-22-30-19-23-34-37(25-21-29-20-24-35(38)42(30)41(29)34)47(32-13-4-3-5-14-32)40-18-10-11-27-46-40/h3-27,43H,1-2H3
• InChIKey: IISRMOVBPBOOAJ-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 43.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile?

The IUPAC name of 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile (CID 90054765) is 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile?

The canonical SMILES for 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile is CC1(C)c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)C1c1ccccc1C#N.

What is the InChIKey of 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile?

The InChIKey is IISRMOVBPBOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4/c1-44(2)36-16-8-9-17-39(36)48(43(44)33-15-7-6-12-31(33)28-45)38-26-22-30-19-23-34-37(25-21-29-20-24-35(38)42(30)41(29)34)47(32-13-4-3-5-14-32)40-18-10-11-27-46-40/h3-27,43H,1-2H3.

What are the key properties of 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile?

2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile has a molecular weight of 616.77 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile is sourced from PubChem (CID 90054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).