9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline

C40H36N2 — CID 59010429

About 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline

9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline (PubChem CID 59010429) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline.

Molecular Properties

• Compound Name: 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
• PubChem CID: 59010429
• Molecular Formula: C40H36N2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.29
• IUPAC Name: 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
• SMILES: CC(C)(C)c1ccc2ccc3ccc(-c4cccc(-c5ccc6ccc7ccc(C(C)(C)C)cc7c6n5)c4)nc3c2c1
• InChI: InChI=1S/C40H36N2/c1-39(2,3)31-18-14-25-10-12-27-16-20-35(41-37(27)33(25)23-31)29-8-7-9-30(22-29)36-21-17-28-13-11-26-15-19-32(40(4,5)6)24-34(26)38(28)42-36/h7-24H,1-6H3
• InChIKey: ZJGVPVIBRIFNKZ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline?

The IUPAC name of 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline (CID 59010429) is 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline.

What is the SMILES notation for 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline?

The canonical SMILES for 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline is CC(C)(C)c1ccc2ccc3ccc(-c4cccc(-c5ccc6ccc7ccc(C(C)(C)C)cc7c6n5)c4)nc3c2c1.

What is the InChIKey of 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline?

The InChIKey is ZJGVPVIBRIFNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2/c1-39(2,3)31-18-14-25-10-12-27-16-20-35(41-37(27)33(25)23-31)29-8-7-9-30(22-29)36-21-17-28-13-11-26-15-19-32(40(4,5)6)24-34(26)38(28)42-36/h7-24H,1-6H3.

What are the key properties of 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline?

9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline has a molecular weight of 544.74 g/mol, XLogP of 11.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline is sourced from PubChem (CID 59010429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).