1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole

C52H29N3O2S — CID 168734696

About 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole

1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 168734696) has the molecular formula C52H29N3O2S and a molecular weight of 785.04 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 168734696
• Molecular Formula: C52H29N3O2S
• Molecular Weight: 785.04 g/mol
• Exact Mass: 784.35
• IUPAC Name: 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4oc5c(-c6ccc7oc8c(-c9c([2H])c([2H])c([2H])c(-c%10c([2H])c([2H])c([2H])c%11c%10sc%10c([2H])c([2H])c([2H])c([2H])c%10%11)c9[2H])ncnc8c7c6)c([2H])c([2H])c([2H])c5c4c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C52H29N3O2S/c1-2-13-33(14-3-1)55-42-21-6-4-16-40(42)46-43(55)25-24-38-37-19-9-17-34(49(37)57-50(38)46)31-23-26-44-41(28-31)48-51(56-44)47(53-29-54-48)32-12-8-11-30(27-32)35-18-10-20-39-36-15-5-7-22-45(36)58-52(35)39/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,27D
• InChIKey: HBCAQMXOVVGXOL-AGSUGHIESA-N
• XLogP: 14.74
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.04
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole (CID 168734696) is 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4oc5c(-c6ccc7oc8c(-c9c([2H])c([2H])c([2H])c(-c%10c([2H])c([2H])c([2H])c%11c%10sc%10c([2H])c([2H])c([2H])c([2H])c%10%11)c9[2H])ncnc8c7c6)c([2H])c([2H])c([2H])c5c4c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is HBCAQMXOVVGXOL-AGSUGHIESA-N. The full InChI is InChI=1S/C52H29N3O2S/c1-2-13-33(14-3-1)55-42-21-6-4-16-40(42)46-43(55)25-24-38-37-19-9-17-34(49(37)57-50(38)46)31-23-26-44-41(28-31)48-51(56-44)47(53-29-54-48)32-12-8-11-30(27-32)35-18-10-20-39-36-15-5-7-22-45(36)58-52(35)39/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,27D.

What are the key properties of 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole?

1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 785.04 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9,10-nonadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-11-[4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-8-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 168734696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).