8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran

C44H26OS — CID 176744230

IUPAC8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran
SMILESc1ccc(-c2cc3cc4sc5c(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cccc5c4cc3o2)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-24-29-25-41-38(26-40(29)45-39)36-22-11-23-37(44(36)46-41)43-34-19-8-6-17-32(34)42(33-18-7-9-20-35(33)43)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H
InChIKeyQKNZWYIKXVBOKC-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran

8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran (PubChem CID 176744230) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran.

Molecular Properties

Compound Name8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran
PubChem CID176744230
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran
SMILESc1ccc(-c2cc3cc4sc5c(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cccc5c4cc3o2)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-24-29-25-41-38(26-40(29)45-39)36-22-11-23-37(44(36)46-41)43-34-19-8-6-17-32(34)42(33-18-7-9-20-35(33)43)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H
InChIKeyQKNZWYIKXVBOKC-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

4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176746316
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
CID 162423723
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190567
5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 174254499
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682
1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 163477689
7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17,19,21,23-undecaene
CID 130185647

Frequently Asked Questions

What is the IUPAC name of 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran?
The IUPAC name of 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran (CID 176744230) is 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran.
What is the SMILES notation for 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran?
The canonical SMILES for 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran is c1ccc(-c2cc3cc4sc5c(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cccc5c4cc3o2)cc1.
What is the InChIKey of 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran?
The InChIKey is QKNZWYIKXVBOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-24-29-25-41-38(26-40(29)45-39)36-22-11-23-37(44(36)46-41)43-34-19-8-6-17-32(34)42(33-18-7-9-20-35(33)43)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H.
What are the key properties of 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran?
8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][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 8-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-f][1]benzofuran is sourced from PubChem (CID 176744230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).