11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline

C45H30N2 — CID 139567389

About 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline

11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline (PubChem CID 139567389) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline.

Molecular Properties

• Compound Name: 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline
• PubChem CID: 139567389
• Molecular Formula: C45H30N2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.24
• IUPAC Name: 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline
• SMILES: CC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc5ccc6c(-c7cccnc7)ccc7ccc4c5c76)cc3)c21
• InChI: InChI=1S/C45H30N2/c1-45(2)38-11-5-3-9-36(38)44-43(45)42(37-10-4-6-12-39(37)47-44)30-15-13-27(14-16-30)32-21-17-28-20-24-35-33(31-8-7-25-46-26-31)22-18-29-19-23-34(32)40(28)41(29)35/h3-26H,1-2H3
• InChIKey: ITEIADHXUPSIPV-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	11.83
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 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline?

The IUPAC name of 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline (CID 139567389) is 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline.

What is the SMILES notation for 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline?

The canonical SMILES for 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline is CC1(C)c2ccccc2-c2nc3ccccc3c(-c3ccc(-c4ccc5ccc6c(-c7cccnc7)ccc7ccc4c5c76)cc3)c21.

What is the InChIKey of 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline?

The InChIKey is ITEIADHXUPSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-45(2)38-11-5-3-9-36(38)44-43(45)42(37-10-4-6-12-39(37)47-44)30-15-13-27(14-16-30)32-21-17-28-20-24-35-33(31-8-7-25-46-26-31)22-18-29-19-23-34(32)40(28)41(29)35/h3-26H,1-2H3.

What are the key properties of 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline?

11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline has a molecular weight of 598.75 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline is sourced from PubChem (CID 139567389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).