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

C42H26S — CID 122426590

IUPAC8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-41-31-17-5-4-12-27(31)24-25-38(41)43-42(32)37/h1-26H
InChIKeyLOJLFCRCJRBLAI-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

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

8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 122426590) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
PubChem CID122426590
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-41-31-17-5-4-12-27(31)24-25-38(41)43-42(32)37/h1-26H
InChIKeyLOJLFCRCJRBLAI-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
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

7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 139506386
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190934
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
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
17-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(10-phenylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 161128165

Frequently Asked Questions

What is the IUPAC name of 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole (CID 122426590) is 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)c3ccccc23)cc1.
What is the InChIKey of 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is LOJLFCRCJRBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-41-31-17-5-4-12-27(31)24-25-38(41)43-42(32)37/h1-26H.
What are the key properties of 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122426590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).