9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine

C80H68N6 — CID 164705863

About 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine

9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine (PubChem CID 164705863) has the molecular formula C80H68N6 and a molecular weight of 1113.47 g/mol. Its IUPAC name is 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine.

Molecular Properties

• Compound Name: 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine
• PubChem CID: 164705863
• Molecular Formula: C80H68N6
• Molecular Weight: 1113.47 g/mol
• Exact Mass: 1112.55
• IUPAC Name: 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine
• SMILES: Cn1c(-c2cccc(-c3cc(N4c5ccccc5C(C)(C)c5ccccc54)c(N4c5ccccc5C(C)(C)c5ccccc54)c(N4c5ccccc5C(C)(C)c5ccccc54)c3N3c4ccccc4C(C)(C)c4ccccc43)c2)nc2ccccc21
• InChI: InChI=1S/C80H68N6/c1-77(2)54-31-10-19-40-63(54)83(64-41-20-11-32-55(64)77)72-50-53(51-29-28-30-52(49-51)76-81-62-39-18-27-48-71(62)82(76)9)73(84-65-42-21-12-33-56(65)78(3,4)57-34-13-22-43-66(57)84)75(86-69-46-25-16-37-60(69)80(7,8)61-38-17-26-47-70(61)86)74(72)85-67-44-23-14-35-58(67)79(5,6)59-36-15-24-45-68(59)85/h10-50H,1-9H3
• InChIKey: XRBFCWIQYFMJTR-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 30.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.47
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine?

The IUPAC name of 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine (CID 164705863) is 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine.

What is the SMILES notation for 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine?

The canonical SMILES for 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine is Cn1c(-c2cccc(-c3cc(N4c5ccccc5C(C)(C)c5ccccc54)c(N4c5ccccc5C(C)(C)c5ccccc54)c(N4c5ccccc5C(C)(C)c5ccccc54)c3N3c4ccccc4C(C)(C)c4ccccc43)c2)nc2ccccc21.

What is the InChIKey of 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine?

The InChIKey is XRBFCWIQYFMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H68N6/c1-77(2)54-31-10-19-40-63(54)83(64-41-20-11-32-55(64)77)72-50-53(51-29-28-30-52(49-51)76-81-62-39-18-27-48-71(62)82(76)9)73(84-65-42-21-12-33-56(65)78(3,4)57-34-13-22-43-66(57)84)75(86-69-46-25-16-37-60(69)80(7,8)61-38-17-26-47-70(61)86)74(72)85-67-44-23-14-35-58(67)79(5,6)59-36-15-24-45-68(59)85/h10-50H,1-9H3.

What are the key properties of 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine?

9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine has a molecular weight of 1113.47 g/mol, XLogP of 21.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-10-[2,3,4-tris(9,9-dimethylacridin-10-yl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]phenyl]acridine is sourced from PubChem (CID 164705863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).