8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C40H24N4S — CID 177271571

IUPAC8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2ncc3sc4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4c3n2)c1[2H]
InChIInChI=1S/C40H24N4S/c1-6-16-32-26(11-1)27-12-2-7-17-33(27)43(32)25-21-22-37-31(23-25)39-38(45-37)24-41-40(42-39)30-15-5-10-20-36(30)44-34-18-8-3-13-28(34)29-14-4-9-19-35(29)44/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
InChIKeyJWBOTEUBGABJBO-LODXIBBESA-N
MW612.85 g/mol
LogP10.71
Rot. Bonds3

About 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271571) has the molecular formula C40H24N4S and a molecular weight of 612.85 g/mol. Its IUPAC name is 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271571
Molecular FormulaC40H24N4S
Molecular Weight612.85 g/mol
Exact Mass612.30
IUPAC Name8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2ncc3sc4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4c3n2)c1[2H]
InChIInChI=1S/C40H24N4S/c1-6-16-32-26(11-1)27-12-2-7-17-33(27)43(32)25-21-22-37-31(23-25)39-38(45-37)24-41-40(42-39)30-15-5-10-20-36(30)44-34-18-8-3-13-28(34)29-14-4-9-19-35(29)44/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
InChIKeyJWBOTEUBGABJBO-LODXIBBESA-N
XLogP10.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-carbazol-9-yl-8-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271573
8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271437
2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 172515267
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517762
1,2,3,4-tetradeuterio-9-[9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517700
1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2-pyridinyl]carbazole
CID 164788563
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
9-[6-carbazol-9-yl-2-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578607
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164788520
3-carbazol-9-yl-1,2,4,5,6,7,8-heptadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171578351
[3-[1,2,3,4,5,7,8-heptadeuterio-6-[2,3,4,5-tetradeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-triphenylsilane
CID 177122568

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177271571) is 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2ncc3sc4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4c3n2)c1[2H].
What is the InChIKey of 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JWBOTEUBGABJBO-LODXIBBESA-N. The full InChI is InChI=1S/C40H24N4S/c1-6-16-32-26(11-1)27-12-2-7-17-33(27)43(32)25-21-22-37-31(23-25)39-38(45-37)24-41-40(42-39)30-15-5-10-20-36(30)44-34-18-8-3-13-28(34)29-14-4-9-19-35(29)44/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D.
What are the key properties of 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 612.85 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-2-[2,3,4,5-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).