4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C40H24N4O — CID 168734736

About 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734736) has the molecular formula C40H24N4O and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734736
• Molecular Formula: C40H24N4O
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.27
• IUPAC Name: 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4oc4ccccc45)c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C40H24N4O/c1-2-10-27(11-3-1)43-33-15-7-4-12-28(33)31-22-25(18-20-35(31)43)26-19-21-36-32(23-26)29-13-5-8-16-34(29)44(36)40-39-38(41-24-42-40)30-14-6-9-17-37(30)45-39/h1-24H/i1D,2D,3D,4D,7D,10D,11D,12D,15D,18D,20D,22D
• InChIKey: HLUJRHMQCIFZRP-LPRHZKOUSA-N
• XLogP: 10.24
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 168734736) is 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4oc4ccccc45)c([2H])c([2H])c32)c([2H])c1[2H].

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

The InChIKey is HLUJRHMQCIFZRP-LPRHZKOUSA-N. The full InChI is InChI=1S/C40H24N4O/c1-2-10-27(11-3-1)43-33-15-7-4-12-28(33)31-22-25(18-20-35(31)43)26-19-21-36-32(23-26)29-13-5-8-16-34(29)44(36)40-39-38(41-24-42-40)30-14-6-9-17-37(30)45-39/h1-24H/i1D,2D,3D,4D,7D,10D,11D,12D,15D,18D,20D,22D.

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

4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 588.73 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).