4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C52H42N2 — CID 166037219

About 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 166037219) has the molecular formula C52H42N2 and a molecular weight of 707.00 g/mol. Its IUPAC name is 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 166037219
• Molecular Formula: C52H42N2
• Molecular Weight: 707.00 g/mol
• Exact Mass: 706.41
• IUPAC Name: 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C67CC8CC(CC(C8)C6)C7)ccc54)c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C52H42N2/c1-2-13-38(14-3-1)53-48-23-11-8-19-44(48)51-43(20-12-24-50(51)53)40-16-5-4-15-39(40)41-17-6-9-21-46(41)54-47-22-10-7-18-42(47)45-30-37(25-26-49(45)54)52-31-34-27-35(32-52)29-36(28-34)33-52/h1-26,30,34-36H,27-29,31-33H2/i1D,2D,3D,8D,11D,12D,13D,14D,19D,20D,23D,24D
• InChIKey: VTOFKTIDKJLWRM-KERKZRCHSA-N
• XLogP: 13.68
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.00
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 166037219) is 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C67CC8CC(CC(C8)C6)C7)ccc54)c([2H])c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is VTOFKTIDKJLWRM-KERKZRCHSA-N. The full InChI is InChI=1S/C52H42N2/c1-2-13-38(14-3-1)53-48-23-11-8-19-44(48)51-43(20-12-24-50(51)53)40-16-5-4-15-39(40)41-17-6-9-21-46(41)54-47-22-10-7-18-42(47)45-30-37(25-26-49(45)54)52-31-34-27-35(32-52)29-36(28-34)33-52/h1-26,30,34-36H,27-29,31-33H2/i1D,2D,3D,8D,11D,12D,13D,14D,19D,20D,23D,24D.

What are the key properties of 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 707.00 g/mol, XLogP of 13.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-(1-adamantyl)carbazol-9-yl]phenyl]phenyl]-1,2,3,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 166037219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).