11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline

C48H33N3 — CID 139567439

About 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline

11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline (PubChem CID 139567439) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline.

Molecular Properties

• Compound Name: 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline
• PubChem CID: 139567439
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline
• SMILES: CC1(C)c2ccccc2-c2nc3ccccc3c(-c3cccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)c3)c21
• InChI: InChI=1S/C48H33N3/c1-48(2)39-20-8-6-18-37(39)47-44(48)43(38-19-7-9-21-42(38)51-47)36-17-11-15-34(29-36)33-14-10-16-35(28-33)41-27-25-32-23-22-31-24-26-40(30-12-4-3-5-13-30)49-45(31)46(32)50-41/h3-29H,1-2H3
• InChIKey: NVYDWIOEHRIGHR-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.31
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-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline?

The IUPAC name of 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline (CID 139567439) is 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline.

What is the SMILES notation for 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline?

The canonical SMILES for 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline is CC1(C)c2ccccc2-c2nc3ccccc3c(-c3cccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)c3)c21.

What is the InChIKey of 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline?

The InChIKey is NVYDWIOEHRIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)39-20-8-6-18-37(39)47-44(48)43(38-19-7-9-21-42(38)51-47)36-17-11-15-34(29-36)33-14-10-16-35(28-33)41-27-25-32-23-22-31-24-26-40(30-12-4-3-5-13-30)49-45(31)46(32)50-41/h3-29H,1-2H3.

What are the key properties of 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline?

11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-10-[3-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]indeno[1,2-b]quinoline is sourced from PubChem (CID 139567439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).