11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline

C46H31N3 — CID 139567278

About 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline

11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline (PubChem CID 139567278) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline.

Molecular Properties

• Compound Name: 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline
• PubChem CID: 139567278
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline
• SMILES: CC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc5c6ccc(-c7cnccn7)cc6c6ccccc6c5c4)cc3)c21
• InChI: InChI=1S/C46H31N3/c1-46(2)40-13-7-5-11-36(40)45-44(46)43(37-12-6-8-14-41(37)49-45)29-17-15-28(16-18-29)30-19-21-34-35-22-20-31(42-27-47-23-24-48-42)26-39(35)33-10-4-3-9-32(33)38(34)25-30/h3-27H,1-2H3
• InChIKey: VTXTVLGNONGLSW-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline?

The IUPAC name of 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline (CID 139567278) is 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline.

What is the SMILES notation for 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline?

The canonical SMILES for 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline is CC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc5c6ccc(-c7cnccn7)cc6c6ccccc6c5c4)cc3)c21.

What is the InChIKey of 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline?

The InChIKey is VTXTVLGNONGLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)40-13-7-5-11-36(40)45-44(46)43(37-12-6-8-14-41(37)49-45)29-17-15-28(16-18-29)30-19-21-34-35-22-20-31(42-27-47-23-24-48-42)26-39(35)33-10-4-3-9-32(33)38(34)25-30/h3-27H,1-2H3.

What are the key properties of 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline?

11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline has a molecular weight of 625.78 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-10-[4-(7-pyrazin-2-yltriphenylen-2-yl)phenyl]indeno[1,2-b]quinoline is sourced from PubChem (CID 139567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).