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

C48H31N3 — CID 177115671

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole (PubChem CID 177115671) has the molecular formula C48H31N3 and a molecular weight of 668.91 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole
• PubChem CID: 177115671
• Molecular Formula: C48H31N3
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.37
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1cccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1
• InChI: InChI=1S/C48H31N3/c1-7-22-42(35(16-1)32-14-13-15-33(30-32)49-43-23-8-2-17-36(43)37-18-3-9-24-44(37)49)51-47-27-12-6-21-40(47)41-31-34(28-29-48(41)51)50-45-25-10-4-19-38(45)39-20-5-11-26-46(39)50/h1-31H/i2D,3D,4D,6D,8D,9D,10D,12D,17D,18D,19D,21D,23D,24D,25D,27D,28D,29D,31D
• InChIKey: VAQYXHORKADMHR-GJBLDKTDSA-N
• XLogP: 12.64
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole (CID 177115671) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1cccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1.

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

The InChIKey is VAQYXHORKADMHR-GJBLDKTDSA-N. The full InChI is InChI=1S/C48H31N3/c1-7-22-42(35(16-1)32-14-13-15-33(30-32)49-43-23-8-2-17-36(43)37-18-3-9-24-44(37)49)51-47-27-12-6-21-40(47)41-31-34(28-29-48(41)51)50-45-25-10-4-19-38(45)39-20-5-11-26-46(39)50/h1-31H/i2D,3D,4D,6D,8D,9D,10D,12D,17D,18D,19D,21D,23D,24D,25D,27D,28D,29D,31D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole has a molecular weight of 668.91 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 177115671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).