8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122425759

IUPAC8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-13-30(14-3-1)44-36-18-8-10-20-38(36)45(39-21-11-9-19-37(39)44)42-28-33(26-32-15-5-6-16-34(32)42)31-23-25-43-41(27-31)40-24-22-29-12-4-7-17-35(29)46(40)47-43/h1-28H
InChIKeyKLEHNRYOHSXUFG-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122425759) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
PubChem CID122425759
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-13-30(14-3-1)44-36-18-8-10-20-38(36)45(39-21-11-9-19-37(39)44)42-28-33(26-32-15-5-6-16-34(32)42)31-23-25-43-41(27-31)40-24-22-29-12-4-7-17-35(29)46(40)47-43/h1-28H
InChIKeyKLEHNRYOHSXUFG-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 513.67
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
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
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-[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
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427294
3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 146350658
3-naphtho[1,2-b][1]benzothiol-8-yl-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167306835
6-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;6-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene;7-[4-(10-phenylanthracen-9-yl)naphthalen-2-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;7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene;17-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 162201236
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
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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (CID 122425759) is 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The InChIKey is KLEHNRYOHSXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-13-30(14-3-1)44-36-18-8-10-20-38(36)45(39-21-11-9-19-37(39)44)42-28-33(26-32-15-5-6-16-34(32)42)31-23-25-43-41(27-31)40-24-22-29-12-4-7-17-35(29)46(40)47-43/h1-28H.
What are the key properties of 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole has a molecular weight of 612.80 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122425759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).