2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C36H22S — CID 118503421

IUPAC2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C36H22S/c1-2-10-23(11-3-1)35-27-14-6-8-16-29(27)36(30-17-9-7-15-28(30)35)26-18-19-33-31(21-26)32-20-24-12-4-5-13-25(24)22-34(32)37-33/h1-22H
InChIKeyXKWMAEOXLGAADY-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.85
Rot. Bonds2

About 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 118503421) has the molecular formula C36H22S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
PubChem CID118503421
Molecular FormulaC36H22S
Molecular Weight486.64 g/mol
Exact Mass486.14
IUPAC Name2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C36H22S/c1-2-10-23(11-3-1)35-27-14-6-8-16-29(27)36(30-17-9-7-15-28(30)35)26-18-19-33-31(21-26)32-20-24-12-4-5-13-25(24)22-34(32)37-33/h1-22H
InChIKeyXKWMAEOXLGAADY-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

2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[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 130190833
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
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
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
2-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 155475533
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938

Frequently Asked Questions

What is the IUPAC name of 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 118503421) is 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The InChIKey is XKWMAEOXLGAADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S/c1-2-10-23(11-3-1)35-27-14-6-8-16-29(27)36(30-17-9-7-15-28(30)35)26-18-19-33-31(21-26)32-20-24-12-4-5-13-25(24)22-34(32)37-33/h1-22H.
What are the key properties of 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
2-(10-phenylanthracen-9-yl)naphtho[2,3-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 2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 118503421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).