4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

C52H36N4O — CID 168734644

About 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734644) has the molecular formula C52H36N4O and a molecular weight of 753.01 g/mol. Its IUPAC name is 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734644
• Molecular Formula: C52H36N4O
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.41
• IUPAC Name: 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(c([2H])c3c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n3-c1ccc3oc4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c7c(c([2H])c65)C(C)(C)c5c([2H])c([2H])c([2H])c([2H])c5-7)ncnc4c3c1)C2(C)C
• InChI: InChI=1S/C52H36N4O/c1-51(2)39-17-9-5-13-30(39)34-24-36-32-15-7-11-19-43(32)55(45(36)26-41(34)51)29-21-22-47-38(23-29)48-49(57-47)50(54-28-53-48)56-44-20-12-8-16-33(44)37-25-35-31-14-6-10-18-40(31)52(3,4)42(35)27-46(37)56/h5-28H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,24D,25D,26D,27D
• InChIKey: GZAQDYOLGZWCLY-RYAHOTSZSA-N
• XLogP: 13.18
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.01
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 168734644) is 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(c([2H])c3c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n3-c1ccc3oc4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c7c(c([2H])c65)C(C)(C)c5c([2H])c([2H])c([2H])c([2H])c5-7)ncnc4c3c1)C2(C)C.

What is the InChIKey of 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is GZAQDYOLGZWCLY-RYAHOTSZSA-N. The full InChI is InChI=1S/C52H36N4O/c1-51(2)39-17-9-5-13-30(39)34-24-36-32-15-7-11-19-43(32)55(45(36)26-41(34)51)29-21-22-47-38(23-29)48-49(57-47)50(54-28-53-48)56-44-20-12-8-16-33(44)37-25-35-31-14-6-10-18-40(31)52(3,4)42(35)27-46(37)56/h5-28H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,24D,25D,26D,27D.

What are the key properties of 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?

4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 753.01 g/mol, XLogP of 13.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(1,2,3,4,6,8,9,10,11,12-decadeuterio-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).