3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran

C44H26OS — CID 176745477

IUPAC3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
SMILESc1ccc(-c2sc3cc4oc5ccccc5c4cc3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(37-25-36-31-16-10-11-21-38(31)45-39(36)26-40(37)46-44)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyCQESLZLOZKNQMW-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran

3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran (PubChem CID 176745477) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran.

Molecular Properties

Compound Name3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
PubChem CID176745477
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran
SMILESc1ccc(-c2sc3cc4oc5ccccc5c4cc3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(37-25-36-31-16-10-11-21-38(31)45-39(36)26-40(37)46-44)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
InChIKeyCQESLZLOZKNQMW-UHFFFAOYSA-N
XLogP13.26
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 513.26
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

1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[5,4-b][1]benzofuran
CID 176743747
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
6-(10-naphtho[1,2-b][1]benzofuran-7-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[6,5-b][1]benzofuran
CID 174264894
6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran
CID 176743908
9-(3-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165028790
6-(10-naphthalen-2-ylanthracen-9-yl)-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212342
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828
2-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-7-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 174315687
7-naphthalen-2-yl-2-(10-phenylanthracen-9-yl)dibenzofuran;2-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran;7-phenyl-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 164972218
12-[10-(6-naphthalen-2-ylnaphthalen-2-yl)anthracen-9-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 134487879
7-(10-phenylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122425853
9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185327

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran (CID 176745477) is 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran.
What is the SMILES notation for 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The canonical SMILES for 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran is c1ccc(-c2sc3cc4oc5ccccc5c4cc3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1.
What is the InChIKey of 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
The InChIKey is CQESLZLOZKNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)44-43(37-25-36-31-16-10-11-21-38(31)45-39(36)26-40(37)46-44)42-34-19-8-6-17-32(34)41(33-18-7-9-20-35(33)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H.
What are the key properties of 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran?
3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran has a molecular weight of 602.76 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,5-b][1]benzofuran is sourced from PubChem (CID 176745477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).