7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran

C44H26OS — CID 176744537

IUPAC7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
SMILESc1ccc(-c2csc3c2ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc23)cc1
InChIInChI=1S/C44H26OS/c1-2-11-28(12-3-1)39-26-46-44-37(39)23-22-36-38-25-29(21-24-40(38)45-43(36)44)41-32-16-6-8-18-34(32)42(35-19-9-7-17-33(35)41)31-20-10-14-27-13-4-5-15-30(27)31/h1-26H
InChIKeyRQGOFZHACGNNHX-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran

7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran (PubChem CID 176744537) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran.

Molecular Properties

Compound Name7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
PubChem CID176744537
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
SMILESc1ccc(-c2csc3c2ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc23)cc1
InChIInChI=1S/C44H26OS/c1-2-11-28(12-3-1)39-26-46-44-37(39)23-22-36-38-25-29(21-24-40(38)45-43(36)44)41-32-16-6-8-18-34(32)42(35-19-9-7-17-33(35)41)31-20-10-14-27-13-4-5-15-30(27)31/h1-26H
InChIKeyRQGOFZHACGNNHX-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

8-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 90433778
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568839
8-[2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran
CID 174293136
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 158628764
8-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;8-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 158036336
8-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran;8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran;8-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran;8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 159518603
8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433616
8-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 146651930
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 159891150
4-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58323634
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
2-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58322844

Frequently Asked Questions

What is the IUPAC name of 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The IUPAC name of 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran (CID 176744537) is 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran.
What is the SMILES notation for 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The canonical SMILES for 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran is c1ccc(-c2csc3c2ccc2c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4oc23)cc1.
What is the InChIKey of 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The InChIKey is RQGOFZHACGNNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-11-28(12-3-1)39-26-46-44-37(39)23-22-36-38-25-29(21-24-40(38)45-43(36)44)41-32-16-6-8-18-34(32)42(35-19-9-7-17-33(35)41)31-20-10-14-27-13-4-5-15-30(27)31/h1-26H.
What are the key properties of 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-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 7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran is sourced from PubChem (CID 176744537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).