3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

C54H32OS — CID 167306835

IUPAC3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc5oc6ccccc6c45)cc3)c3ccccc23)cc1
InChIInChI=1S/C54H32OS/c1-2-13-35(14-3-1)51-40-16-6-8-18-42(40)52(43-19-9-7-17-41(43)51)36-24-22-34(23-25-36)46-31-38(32-49-53(46)45-20-10-11-21-48(45)55-49)37-27-29-50-47(30-37)44-28-26-33-12-4-5-15-39(33)54(44)56-50/h1-32H
InChIKeyISQXMHPUAOTLQB-UHFFFAOYSA-N
MW728.92 g/mol
LogP16.08
Rot. Bonds4

About 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167306835) has the molecular formula C54H32OS and a molecular weight of 728.92 g/mol. Its IUPAC name is 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
PubChem CID167306835
Molecular FormulaC54H32OS
Molecular Weight728.92 g/mol
Exact Mass728.22
IUPAC Name3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc5oc6ccccc6c45)cc3)c3ccccc23)cc1
InChIInChI=1S/C54H32OS/c1-2-13-35(14-3-1)51-40-16-6-8-18-42(40)52(43-19-9-7-17-41(43)51)36-24-22-34(23-25-36)46-31-38(32-49-53(46)45-20-10-11-21-48(45)55-49)37-27-29-50-47(30-37)44-28-26-33-12-4-5-15-39(33)54(44)56-50/h1-32H
InChIKeyISQXMHPUAOTLQB-UHFFFAOYSA-N
XLogP16.08
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 516.08
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

3-dibenzothiophen-2-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306851
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
6-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9-oxa-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190479
2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 130189070
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915
5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174266336
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
19-(10-naphthalen-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 163718640
2-(10-phenanthren-3-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 158713118
2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742638

Frequently Asked Questions

What is the IUPAC name of 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The IUPAC name of 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167306835) is 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.
What is the SMILES notation for 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The canonical SMILES for 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc5oc6ccccc6c45)cc3)c3ccccc23)cc1.
What is the InChIKey of 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The InChIKey is ISQXMHPUAOTLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32OS/c1-2-13-35(14-3-1)51-40-16-6-8-18-42(40)52(43-19-9-7-17-41(43)51)36-24-22-34(23-25-36)46-31-38(32-49-53(46)45-20-10-11-21-48(45)55-49)37-27-29-50-47(30-37)44-28-26-33-12-4-5-15-39(33)54(44)56-50/h1-32H.
What are the key properties of 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 728.92 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167306835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).