9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine

C64H48N2 — CID 164756663

About 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine

9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine (PubChem CID 164756663) has the molecular formula C64H48N2 and a molecular weight of 850.13 g/mol. Its IUPAC name is 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine.

Molecular Properties

• Compound Name: 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine
• PubChem CID: 164756663
• Molecular Formula: C64H48N2
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.41
• IUPAC Name: 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine
• SMILES: [2H]c1c([2H])c([2H])c(N2c3ccccc3C(C)(C)c3cc(-n4c5ccccc5c5ccc(C(c6ccccc6)(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccccc7)c6)cc54)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H48N2/c1-63(2)57-34-16-18-36-60(57)65(53-31-13-6-14-32-53)61-40-38-54(44-58(61)63)66-59-35-17-15-33-55(59)56-39-37-52(43-62(56)66)64(49-27-11-5-12-28-49,50-29-19-25-47(41-50)45-21-7-3-8-22-45)51-30-20-26-48(42-51)46-23-9-4-10-24-46/h3-44H,1-2H3/i6D,13D,14D,31D,32D
• InChIKey: QGMPKVBBFZFZLE-NULKVFNPSA-N
• XLogP: 16.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine?

The IUPAC name of 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine (CID 164756663) is 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine.

What is the SMILES notation for 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine?

The canonical SMILES for 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine is [2H]c1c([2H])c([2H])c(N2c3ccccc3C(C)(C)c3cc(-n4c5ccccc5c5ccc(C(c6ccccc6)(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccccc7)c6)cc54)ccc32)c([2H])c1[2H].

What is the InChIKey of 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine?

The InChIKey is QGMPKVBBFZFZLE-NULKVFNPSA-N. The full InChI is InChI=1S/C64H48N2/c1-63(2)57-34-16-18-36-60(57)65(53-31-13-6-14-32-53)61-40-38-54(44-58(61)63)66-59-35-17-15-33-55(59)56-39-37-52(43-62(56)66)64(49-27-11-5-12-28-49,50-29-19-25-47(41-50)45-21-7-3-8-22-45)51-30-20-26-48(42-51)46-23-9-4-10-24-46/h3-44H,1-2H3/i6D,13D,14D,31D,32D.

What are the key properties of 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine?

9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine has a molecular weight of 850.13 g/mol, XLogP of 16.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[phenyl-bis(3-phenylphenyl)methyl]carbazol-9-yl]acridine is sourced from PubChem (CID 164756663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).