3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole

C63H44N2 — CID 177077225

About 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole

3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole (PubChem CID 177077225) has the molecular formula C63H44N2 and a molecular weight of 834.09 g/mol. Its IUPAC name is 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
• PubChem CID: 177077225
• Molecular Formula: C63H44N2
• Molecular Weight: 834.09 g/mol
• Exact Mass: 833.38
• IUPAC Name: 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc54)cc2C3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C63H44N2/c1-63(2)56-21-13-20-50(45-16-7-4-8-17-45)62(56)53-35-34-49(40-57(53)63)65-59-23-12-10-19-52(59)55-39-47(31-37-61(55)65)46-30-36-60-54(38-46)51-18-9-11-22-58(51)64(60)48-32-28-44(29-33-48)43-26-24-42(25-27-43)41-14-5-3-6-15-41/h3-40H,1-2H3/i4D,7D,8D,16D,17D
• InChIKey: ZUHFTJOCILDISE-NCIOFBODSA-N
• XLogP: 16.86
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.09
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole (CID 177077225) is 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole.

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

The canonical SMILES for 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc54)cc2C3(C)C)c([2H])c1[2H].

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

The InChIKey is ZUHFTJOCILDISE-NCIOFBODSA-N. The full InChI is InChI=1S/C63H44N2/c1-63(2)56-21-13-20-50(45-16-7-4-8-17-45)62(56)53-35-34-49(40-57(53)63)65-59-23-12-10-19-52(59)55-39-47(31-37-61(55)65)46-30-36-60-54(38-46)51-18-9-11-22-58(51)64(60)48-32-28-44(29-33-48)43-26-24-42(25-27-43)41-14-5-3-6-15-41/h3-40H,1-2H3/i4D,7D,8D,16D,17D.

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

3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole has a molecular weight of 834.09 g/mol, XLogP of 16.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole is sourced from PubChem (CID 177077225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).