3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran

C44H26OS — CID 170212343

IUPAC3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c(-c2coc3ccccc23)c1
InChIInChI=1S/C44H26OS/c1-2-13-28-25-41-37(24-27(28)12-1)44-36(21-11-23-40(44)46-41)43-34-19-7-5-17-32(34)42(33-18-6-8-20-35(33)43)31-16-4-3-14-29(31)38-26-45-39-22-10-9-15-30(38)39/h1-26H
InChIKeyPTDGGUGFUCKLRM-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran

3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran (PubChem CID 170212343) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran.

Molecular Properties

Compound Name3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
PubChem CID170212343
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c(-c2coc3ccccc23)c1
InChIInChI=1S/C44H26OS/c1-2-13-28-25-41-37(24-27(28)12-1)44-36(21-11-23-40(44)46-41)43-34-19-7-5-17-32(34)42(33-18-6-8-20-35(33)43)31-16-4-3-14-29(31)38-26-45-39-22-10-9-15-30(38)39/h1-26H
InChIKeyPTDGGUGFUCKLRM-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-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
5-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[6,5-b][1]benzofuran
CID 176742654
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
CID 176745123
3-[10-(2-phenylphenyl)anthracen-9-yl]benzo[f][1]benzofuran
CID 174307075
1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran
CID 130189975
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
7-(10-naphthalen-1-ylanthracen-9-yl)-3-oxa-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaene
CID 130190401
8-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 122426064
3-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176743760
2-dibenzofuran-4-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzothiol-1-yl-1,3,5-triazine
CID 171737207

Frequently Asked Questions

What is the IUPAC name of 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran?
The IUPAC name of 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran (CID 170212343) is 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran.
What is the SMILES notation for 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran?
The canonical SMILES for 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran is c1ccc(-c2c3ccccc3c(-c3cccc4sc5cc6ccccc6cc5c34)c3ccccc23)c(-c2coc3ccccc23)c1.
What is the InChIKey of 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran?
The InChIKey is PTDGGUGFUCKLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28-25-41-37(24-27(28)12-1)44-36(21-11-23-40(44)46-41)43-34-19-7-5-17-32(34)42(33-18-6-8-20-35(33)43)31-16-4-3-14-29(31)38-26-45-39-22-10-9-15-30(38)39/h1-26H.
What are the key properties of 3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran?
3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-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-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran is sourced from PubChem (CID 170212343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).