6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C52H30N2OS — CID 177129938

About 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129938) has the molecular formula C52H30N2OS and a molecular weight of 761.08 g/mol. Its IUPAC name is 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 177129938
• Molecular Formula: C52H30N2OS
• Molecular Weight: 761.08 g/mol
• Exact Mass: 760.40
• IUPAC Name: 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4nc(-c5c([2H])c([2H])c(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c67)c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)nc5c4sc4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H30N2OS/c1-2-12-31(13-3-1)32-22-23-34-29-36(25-24-33(34)28-32)48-51-49(42-19-9-11-21-46(42)56-51)54-52(53-48)43-27-26-40(50-47(43)41-18-8-10-20-45(41)55-50)44-30-35-14-4-5-15-37(35)38-16-6-7-17-39(38)44/h1-30H/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,27D,28D,29D,30D
• InChIKey: PFWMLDCETKVPHE-GMLXFPMMSA-N
• XLogP: 14.87
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.08
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177129938) is 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4nc(-c5c([2H])c([2H])c(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c67)c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)nc5c4sc4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is PFWMLDCETKVPHE-GMLXFPMMSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-12-31(13-3-1)32-22-23-34-29-36(25-24-33(34)28-32)48-51-49(42-19-9-11-21-46(42)56-51)54-52(53-48)43-27-26-40(50-47(43)41-18-8-10-20-45(41)55-50)44-30-35-14-4-5-15-37(35)38-16-6-7-17-39(38)44/h1-30H/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,27D,28D,29D,30D.

What are the key properties of 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?

6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 761.08 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9-tetradeuterio-2-[2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)dibenzofuran-1-yl]-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).