3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

C38H22OS — CID 176743760

IUPAC3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
SMILESc1ccc2c(-c3c4ccccc4c(-c4coc5c4ccc4sc6ccccc6c45)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22OS/c1-2-12-24-23(10-1)11-9-18-25(24)35-26-13-3-5-15-28(26)36(29-16-6-4-14-27(29)35)32-22-39-38-30(32)20-21-34-37(38)31-17-7-8-19-33(31)40-34/h1-22H
InChIKeyPACINFDWGVOWFO-UHFFFAOYSA-N
MW526.66 g/mol
LogP11.59
Rot. Bonds2

About 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (PubChem CID 176743760) has the molecular formula C38H22OS and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

Molecular Properties

Compound Name3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
PubChem CID176743760
Molecular FormulaC38H22OS
Molecular Weight526.66 g/mol
Exact Mass526.14
IUPAC Name3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
SMILESc1ccc2c(-c3c4ccccc4c(-c4coc5c4ccc4sc6ccccc6c45)c4ccccc34)cccc2c1
InChIInChI=1S/C38H22OS/c1-2-12-24-23(10-1)11-9-18-25(24)35-26-13-3-5-15-28(26)36(29-16-6-4-14-27(29)35)32-22-39-38-30(32)20-21-34-37(38)31-17-7-8-19-33(31)40-34/h1-22H
InChIKeyPACINFDWGVOWFO-UHFFFAOYSA-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 ≤ 500526.66
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
2-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176744318
8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176745707
19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472147
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427490
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
CID 59195925
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130185790
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 130213049
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?
The IUPAC name of 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (CID 176743760) is 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.
What is the SMILES notation for 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?
The canonical SMILES for 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is c1ccc2c(-c3c4ccccc4c(-c4coc5c4ccc4sc6ccccc6c45)c4ccccc34)cccc2c1.
What is the InChIKey of 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?
The InChIKey is PACINFDWGVOWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22OS/c1-2-12-24-23(10-1)11-9-18-25(24)35-26-13-3-5-15-28(26)36(29-16-6-4-14-27(29)35)32-22-39-38-30(32)20-21-34-37(38)31-17-7-8-19-33(31)40-34/h1-22H.
What are the key properties of 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?
3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran has a molecular weight of 526.66 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 3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is sourced from PubChem (CID 176743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).