8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole

C36H22S — CID 118503423

IUPAC8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C36H22S/c1-2-11-24(12-3-1)34-27-14-6-8-16-29(27)35(30-17-9-7-15-28(30)34)25-19-21-33-32(22-25)31-20-18-23-10-4-5-13-26(23)36(31)37-33/h1-22H
InChIKeyRPQCFEHOVSFKFL-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.85
Rot. Bonds2

About 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole

8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole (PubChem CID 118503423) has the molecular formula C36H22S and a molecular weight of 486.64 g/mol. Its IUPAC name is 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
PubChem CID118503423
Molecular FormulaC36H22S
Molecular Weight486.64 g/mol
Exact Mass486.14
IUPAC Name8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C36H22S/c1-2-11-24(12-3-1)34-27-14-6-8-16-29(27)35(30-17-9-7-15-28(30)34)25-19-21-33-32(22-25)31-20-18-23-10-4-5-13-26(23)36(31)37-33/h1-22H
InChIKeyRPQCFEHOVSFKFL-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-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 159959576
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
5-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[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 130190837
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273568
19-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130186364
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
18-[3-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213026
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013

Frequently Asked Questions

What is the IUPAC name of 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole (CID 118503423) is 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The InChIKey is RPQCFEHOVSFKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S/c1-2-11-24(12-3-1)34-27-14-6-8-16-29(27)35(30-17-9-7-15-28(30)34)25-19-21-33-32(22-25)31-20-18-23-10-4-5-13-26(23)36(31)37-33/h1-22H.
What are the key properties of 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole has a molecular weight of 486.64 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 118503423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).