10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine

C80H56N2 — CID 155333429

About 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine

10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine (PubChem CID 155333429) has the molecular formula C80H56N2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine.

Molecular Properties

• Compound Name: 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine
• PubChem CID: 155333429
• Molecular Formula: C80H56N2
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.44
• IUPAC Name: 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine
• SMILES: CN1c2ccccc2C(c2ccccc2)(c2ccccc2)c2cccc(-c3cccc4c(-c5cc6ccccc6c6ccccc56)c5cccc(-c6cccc7c6N(C)c6ccccc6C7(c6ccccc6)c6ccccc6)c5cc34)c21
• InChI: InChI=1S/C80H56N2/c1-81-74-49-21-19-45-70(74)79(54-28-7-3-8-29-54,55-30-9-4-10-31-55)72-47-25-43-65(77(72)81)61-39-23-41-63-67(61)52-68-62(40-24-42-64(68)76(63)69-51-53-27-15-16-36-58(53)59-37-17-18-38-60(59)69)66-44-26-48-73-78(66)82(2)75-50-22-20-46-71(75)80(73,56-32-11-5-12-33-56)57-34-13-6-14-35-57/h3-52H,1-2H3
• InChIKey: IOFFUTXIFVXUCR-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine?

The IUPAC name of 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine (CID 155333429) is 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine.

What is the SMILES notation for 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine?

The canonical SMILES for 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine is CN1c2ccccc2C(c2ccccc2)(c2ccccc2)c2cccc(-c3cccc4c(-c5cc6ccccc6c6ccccc56)c5cccc(-c6cccc7c6N(C)c6ccccc6C7(c6ccccc6)c6ccccc6)c5cc34)c21.

What is the InChIKey of 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine?

The InChIKey is IOFFUTXIFVXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2/c1-81-74-49-21-19-45-70(74)79(54-28-7-3-8-29-54,55-30-9-4-10-31-55)72-47-25-43-65(77(72)81)61-39-23-41-63-67(61)52-68-62(40-24-42-64(68)76(63)69-51-53-27-15-16-36-58(53)59-37-17-18-38-60(59)69)66-44-26-48-73-78(66)82(2)75-50-22-20-46-71(75)80(73,56-32-11-5-12-33-56)57-34-13-6-14-35-57/h3-52H,1-2H3.

What are the key properties of 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine?

10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine has a molecular weight of 1045.34 g/mol, XLogP of 20.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-4-[8-(10-methyl-9,9-diphenylacridin-4-yl)-10-phenanthren-9-ylanthracen-1-yl]-9,9-diphenylacridine is sourced from PubChem (CID 155333429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).