7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C36H22S — CID 164836163

IUPAC7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C36H22S/c1-2-11-23(12-3-1)35-26-15-4-6-17-28(26)36(29-18-7-5-16-27(29)35)30-19-10-13-24-21-32-25-14-8-9-20-33(25)37-34(32)22-31(24)30/h1-22H/i4D,5D,6D,7D,15D,16D,17D,18D
InChIKeyFKFBDFRBFWHGBE-LTWCNQFWSA-N
MW494.69 g/mol
LogP10.85
Rot. Bonds2

About 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 164836163) has the molecular formula C36H22S and a molecular weight of 494.69 g/mol. Its IUPAC name is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
PubChem CID164836163
Molecular FormulaC36H22S
Molecular Weight494.69 g/mol
Exact Mass494.19
IUPAC Name7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C36H22S/c1-2-11-23(12-3-1)35-26-15-4-6-17-28(26)36(29-18-7-5-16-27(29)35)30-19-10-13-24-21-32-25-14-8-9-20-33(25)37-34(32)22-31(24)30/h1-22H/i4D,5D,6D,7D,15D,16D,17D,18D
InChIKeyFKFBDFRBFWHGBE-LTWCNQFWSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole
CID 153436558
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzothiophene;2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;bis(2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene)
CID 160564128
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436615
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 157450840
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436562
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-7-phenyldibenzothiophene
CID 162423627
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 158575169

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 164836163) is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is [2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The InChIKey is FKFBDFRBFWHGBE-LTWCNQFWSA-N. The full InChI is InChI=1S/C36H22S/c1-2-11-23(12-3-1)35-26-15-4-6-17-28(26)36(29-18-7-5-16-27(29)35)30-19-10-13-24-21-32-25-14-8-9-20-33(25)37-34(32)22-31(24)30/h1-22H/i4D,5D,6D,7D,15D,16D,17D,18D.
What are the key properties of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole has a molecular weight of 494.69 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 164836163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).