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

C48H32N2 — CID 169011858

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

1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169011858) has the molecular formula C48H32N2 and a molecular weight of 647.87 g/mol. Its IUPAC name is 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 169011858
• Molecular Formula: C48H32N2
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.33
• IUPAC Name: 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2c2c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c([2H])c([2H])c2n3-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C48H32N2/c1-4-13-33(14-5-1)34-23-27-39(28-24-34)49-44-21-11-10-19-41(44)42-31-36(25-29-45(42)49)37-26-30-46-43(32-37)48-40(35-15-6-2-7-16-35)20-12-22-47(48)50(46)38-17-8-3-9-18-38/h1-32H/i2D,6D,7D,12D,15D,16D,20D,22D,26D,30D,32D
• InChIKey: HCRHQKCXXCAQGJ-OLQSRQRISA-N
• XLogP: 12.88
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 169011858) is 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2c2c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c([2H])c([2H])c2n3-c2ccccc2)c([2H])c1[2H].

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

The InChIKey is HCRHQKCXXCAQGJ-OLQSRQRISA-N. The full InChI is InChI=1S/C48H32N2/c1-4-13-33(14-5-1)34-23-27-39(28-24-34)49-44-21-11-10-19-41(44)42-31-36(25-29-45(42)49)37-26-30-46-43(32-37)48-40(35-15-6-2-7-16-35)20-12-22-47(48)50(46)38-17-8-3-9-18-38/h1-32H/i2D,6D,7D,12D,15D,16D,20D,22D,26D,30D,32D.

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

1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 647.87 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,5,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169011858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).