1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole

C42H27N3 — CID 59270844

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole (PubChem CID 59270844) has the molecular formula C42H27N3 and a molecular weight of 599.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole
• PubChem CID: 59270844
• Molecular Formula: C42H27N3
• Molecular Weight: 599.86 g/mol
• Exact Mass: 599.38
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole
• SMILES: [2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C42H27N3/c1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: DVNOWTJCOPZGQA-JDLHVYKBSA-N
• XLogP: 10.98
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	10.98
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-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole (CID 59270844) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole is [2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21.

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

The InChIKey is DVNOWTJCOPZGQA-JDLHVYKBSA-N. The full InChI is InChI=1S/C42H27N3/c1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole has a molecular weight of 599.86 g/mol, XLogP of 10.98, 3 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-[2,4-dideuterio-3,5-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole is sourced from PubChem (CID 59270844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).