8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole

C55H34N4 — CID 118968803

About 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole

8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole (PubChem CID 118968803) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole
• PubChem CID: 118968803
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole
• SMILES: c1ccc(-n2c3ccncc3c3cc(-c4cc(-c5ccc6c(-c7ccc8ccccc8c7)c7ccccc7c(-c7ccc8ccccc8c7)c6c5)ncn4)ccc32)cc1
• InChI: InChI=1S/C55H34N4/c1-2-14-43(15-3-1)59-52-25-23-40(30-47(52)49-33-56-27-26-53(49)59)51-32-50(57-34-58-51)39-22-24-46-48(31-39)55(42-21-19-36-11-5-7-13-38(36)29-42)45-17-9-8-16-44(45)54(46)41-20-18-35-10-4-6-12-37(35)28-41/h1-34H
• InChIKey: GLNBLGABDZMMFU-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole?

The IUPAC name of 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole (CID 118968803) is 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole.

What is the SMILES notation for 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole?

The canonical SMILES for 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole is c1ccc(-n2c3ccncc3c3cc(-c4cc(-c5ccc6c(-c7ccc8ccccc8c7)c7ccccc7c(-c7ccc8ccccc8c7)c6c5)ncn4)ccc32)cc1.

What is the InChIKey of 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole?

The InChIKey is GLNBLGABDZMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-2-14-43(15-3-1)59-52-25-23-40(30-47(52)49-33-56-27-26-53(49)59)51-32-50(57-34-58-51)39-22-24-46-48(31-39)55(42-21-19-36-11-5-7-13-38(36)29-42)45-17-9-8-16-44(45)54(46)41-20-18-35-10-4-6-12-37(35)28-41/h1-34H.

What are the key properties of 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole?

8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole has a molecular weight of 750.91 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole is sourced from PubChem (CID 118968803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).