4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran

C44H26OS — CID 176743423

IUPAC4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc4c5ccccc5oc4c3s2)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)40-26-38-36(25-37-31-16-10-11-21-39(31)45-43(37)44(38)46-40)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
InChIKeyKNOUJOSEMYVYRO-UHFFFAOYSA-N
MW602.76 g/mol
LogP13.26
Rot. Bonds3

About 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran

4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran (PubChem CID 176743423) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran.

Molecular Properties

Compound Name4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
PubChem CID176743423
Molecular FormulaC44H26OS
Molecular Weight602.76 g/mol
Exact Mass602.17
IUPAC Name4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
SMILESc1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc4c5ccccc5oc4c3s2)cc1
InChIInChI=1S/C44H26OS/c1-2-13-28(14-3-1)40-26-38-36(25-37-31-16-10-11-21-39(31)45-43(37)44(38)46-40)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
InChIKeyKNOUJOSEMYVYRO-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

5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran
CID 176744809
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
CID 88568889
11-(10-naphthalen-2-ylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 122425864
12-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-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 88568808
5-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-(10-phenylanthracen-9-yl)dibenzofuran
CID 160537102
11-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 88568745
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
CID 122425870
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;5-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;11-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 159515776
4-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;4-(10-phenylanthracen-9-yl)dibenzofuran;4-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 158958080
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 143811483
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-3-oxa-24-thiahexacyclo[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 130185814
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

Frequently Asked Questions

What is the IUPAC name of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The IUPAC name of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran (CID 176743423) is 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran.
What is the SMILES notation for 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The canonical SMILES for 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran is c1ccc(-c2cc3c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc4c5ccccc5oc4c3s2)cc1.
What is the InChIKey of 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
The InChIKey is KNOUJOSEMYVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)40-26-38-36(25-37-31-16-10-11-21-39(31)45-43(37)44(38)46-40)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 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran?
4-(10-naphthalen-2-ylanthracen-9-yl)-2-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 4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[7,6-b][1]benzofuran is sourced from PubChem (CID 176743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).