3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole

C55H38N2 — CID 177077443

About 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole

3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole (PubChem CID 177077443) has the molecular formula C55H38N2 and a molecular weight of 731.95 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-naphthalen-1-ylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole
• PubChem CID: 177077443
• Molecular Formula: C55H38N2
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.33
• IUPAC Name: 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7ccccc67)ccc54)cc2C3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C55H38N2/c1-55(2)47-22-13-21-41(36-14-4-3-5-15-36)54(47)44-29-28-39(34-48(44)55)56-50-23-10-8-19-42(50)45-32-37(26-30-52(45)56)38-27-31-53-46(33-38)43-20-9-11-24-51(43)57(53)49-25-12-17-35-16-6-7-18-40(35)49/h3-34H,1-2H3/i3D,4D,5D,14D,15D
• InChIKey: XPDCDCLXGDQVKT-BYBBZQQFSA-N
• XLogP: 14.67
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	14.67
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-naphthalen-1-ylcarbazole?

The IUPAC name of 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole (CID 177077443) is 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole.

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-naphthalen-1-ylcarbazole?

The canonical SMILES for 3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7ccccc67)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-naphthalen-1-ylcarbazole?

The InChIKey is XPDCDCLXGDQVKT-BYBBZQQFSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)47-22-13-21-41(36-14-4-3-5-15-36)54(47)44-29-28-39(34-48(44)55)56-50-23-10-8-19-42(50)45-32-37(26-30-52(45)56)38-27-31-53-46(33-38)43-20-9-11-24-51(43)57(53)49-25-12-17-35-16-6-7-18-40(35)49/h3-34H,1-2H3/i3D,4D,5D,14D,15D.

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-naphthalen-1-ylcarbazole?

3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole has a molecular weight of 731.95 g/mol, XLogP of 14.67, 4 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-naphthalen-1-ylcarbazole is sourced from PubChem (CID 177077443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).