2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine

C70H42N4O2 — CID 170529246

About 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine

2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 170529246) has the molecular formula C70H42N4O2 and a molecular weight of 971.13 g/mol. Its IUPAC name is 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 170529246
• Molecular Formula: C70H42N4O2
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.33
• IUPAC Name: 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc3oc4nc(-c5ccccc5)nc(-c5cccc6oc7ccc(-c8ccc9c(c8)c8cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)ccc8n9-c8ccccc8)cc7c56)c4c3c2)cc1
• InChI: InChI=1S/C70H42N4O2/c1-5-16-43(17-6-1)45-31-37-64-58(41-45)67-68(71-69(72-70(67)76-64)44-18-7-2-8-19-44)53-25-15-27-65-66(53)57-42-49(32-36-63(57)75-65)48-30-35-62-56(40-48)55-39-47(29-34-61(55)74(62)51-22-11-4-12-23-51)46-28-33-60-54(38-46)52-24-13-14-26-59(52)73(60)50-20-9-3-10-21-50/h1-42H
• InChIKey: OWSDITPVSRLNGI-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 170529246) is 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3oc4nc(-c5ccccc5)nc(-c5cccc6oc7ccc(-c8ccc9c(c8)c8cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)ccc8n9-c8ccccc8)cc7c56)c4c3c2)cc1.

What is the InChIKey of 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is OWSDITPVSRLNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N4O2/c1-5-16-43(17-6-1)45-31-37-64-58(41-45)67-68(71-69(72-70(67)76-64)44-18-7-2-8-19-44)53-25-15-27-65-66(53)57-42-49(32-36-63(57)75-65)48-30-35-62-56(40-48)55-39-47(29-34-61(55)74(62)51-22-11-4-12-23-51)46-28-33-60-54(38-46)52-24-13-14-26-59(52)73(60)50-20-9-3-10-21-50/h1-42H.

What are the key properties of 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine?

2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 971.13 g/mol, XLogP of 18.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 170529246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).