1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran

C38H22OS — CID 176777508

IUPAC1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc5sc6ccccc6c5c4)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5ccccc5c4)c32)c1[2H]
InChIInChI=1S/C38H22OS/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-4-13-29(28)36(38-37(35)30-14-5-7-15-32(30)39-38)26-19-20-34-31(22-26)27-11-6-8-16-33(27)40-34/h1-22H/i3D,4D,5D,7D,12D,13D,14D,15D
InChIKeyWNQAWEBPJOJJQM-KEPQKETFSA-N
MW534.71 g/mol
LogP11.59
Rot. Bonds2

About 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran

1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 176777508) has the molecular formula C38H22OS and a molecular weight of 534.71 g/mol. Its IUPAC name is 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
PubChem CID176777508
Molecular FormulaC38H22OS
Molecular Weight534.71 g/mol
Exact Mass534.19
IUPAC Name1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc5sc6ccccc6c5c4)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5ccccc5c4)c32)c1[2H]
InChIInChI=1S/C38H22OS/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-4-13-29(28)36(38-37(35)30-14-5-7-15-32(30)39-38)26-19-20-34-31(22-26)27-11-6-8-16-33(27)40-34/h1-22H/i3D,4D,5D,7D,12D,13D,14D,15D
InChIKeyWNQAWEBPJOJJQM-KEPQKETFSA-N
XLogP11.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 176777625
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473447
19-(10-dibenzothiophen-2-ylanthracen-9-yl)-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190330
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473901
8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473799
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 176786374
6-naphthalen-2-yl-11-(9-phenyldibenzothiophen-3-yl)naphtho[2,3-b][1]benzofuran
CID 176777632
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 176786276
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran (CID 176777508) is 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc5sc6ccccc6c5c4)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5ccccc5c4)c32)c1[2H].
What is the InChIKey of 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is WNQAWEBPJOJJQM-KEPQKETFSA-N. The full InChI is InChI=1S/C38H22OS/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-4-13-29(28)36(38-37(35)30-14-5-7-15-32(30)39-38)26-19-20-34-31(22-26)27-11-6-8-16-33(27)40-34/h1-22H/i3D,4D,5D,7D,12D,13D,14D,15D.
What are the key properties of 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 534.71 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 176777508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).