2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C50H30N2OS — CID 177129937

IUPAC2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4nc(-c5cccc6oc7ccc(-c8ccc9ccccc9c8)cc7c56)nc5c4sc4ccccc45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H30N2OS/c1-2-9-31(10-3-1)33-17-19-34(20-18-33)35-21-24-36(25-22-35)47-49-48(40-13-6-7-16-45(40)54-49)52-50(51-47)41-14-8-15-44-46(41)42-30-39(27-28-43(42)53-44)38-26-23-32-11-4-5-12-37(32)29-38/h1-30H/i1D,2D,3D,9D,10D,17D,18D,19D,20D,21D,22D,24D,25D
InChIKeySSWQROBFOHQMDZ-XNSHZMPDSA-N
MW719.95 g/mol
LogP14.23
Rot. Bonds5

About 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129937) has the molecular formula C50H30N2OS and a molecular weight of 719.95 g/mol. Its IUPAC name is 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177129937
Molecular FormulaC50H30N2OS
Molecular Weight719.95 g/mol
Exact Mass719.29
IUPAC Name2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4nc(-c5cccc6oc7ccc(-c8ccc9ccccc9c8)cc7c56)nc5c4sc4ccccc45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H30N2OS/c1-2-9-31(10-3-1)33-17-19-34(20-18-33)35-21-24-36(25-22-35)47-49-48(40-13-6-7-16-45(40)54-49)52-50(51-47)41-14-8-15-44-46(41)42-30-39(27-28-43(42)53-44)38-26-23-32-11-4-5-12-37(32)29-38/h1-30H/i1D,2D,3D,9D,10D,17D,18D,19D,20D,21D,22D,24D,25D
InChIKeySSWQROBFOHQMDZ-XNSHZMPDSA-N
XLogP14.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501502

Frequently Asked Questions

What is the IUPAC name of 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177129937) is 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4nc(-c5cccc6oc7ccc(-c8ccc9ccccc9c8)cc7c56)nc5c4sc4ccccc45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SSWQROBFOHQMDZ-XNSHZMPDSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-2-9-31(10-3-1)33-17-19-34(20-18-33)35-21-24-36(25-22-35)47-49-48(40-13-6-7-16-45(40)54-49)52-50(51-47)41-14-8-15-44-46(41)42-30-39(27-28-43(42)53-44)38-26-23-32-11-4-5-12-37(32)29-38/h1-30H/i1D,2D,3D,9D,10D,17D,18D,19D,20D,21D,22D,24D,25D.
What are the key properties of 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 719.95 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).