3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile

C44H32N4 — CID 90054763

About 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile

3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile (PubChem CID 90054763) has the molecular formula C44H32N4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
• PubChem CID: 90054763
• Molecular Formula: C44H32N4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.26
• IUPAC Name: 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)C1c1ccccc1
• InChI: InChI=1S/C44H32N4/c1-44(2)36-27-29(28-45)16-23-39(36)48(43(44)32-11-5-3-6-12-32)38-25-20-31-17-21-34-37(24-19-30-18-22-35(38)42(31)41(30)34)47(33-13-7-4-8-14-33)40-15-9-10-26-46-40/h3-27,43H,1-2H3
• InChIKey: RSEJRQLHCCVAIC-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 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?

The IUPAC name of 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile (CID 90054763) is 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile.

What is the SMILES notation for 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?

The canonical SMILES for 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile is CC1(C)c2cc(C#N)ccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)C1c1ccccc1.

What is the InChIKey of 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?

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

What are the key properties of 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?

3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile 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 3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile is sourced from PubChem (CID 90054763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).