1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

C46H28S — CID 164779526

IUPAC1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6cc7ccccc7cc6c45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-13-29(14-3-1)32-25-26-39(34-18-7-6-17-33(32)34)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)40-23-12-24-42-46(40)41-27-30-15-4-5-16-31(30)28-43(41)47-42/h1-28H
InChIKeyGJGDFLLKYDKOPS-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 164779526) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID164779526
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6cc7ccccc7cc6c45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-13-29(14-3-1)32-25-26-39(34-18-7-6-17-33(32)34)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)40-23-12-24-42-46(40)41-27-30-15-4-5-16-31(30)28-43(41)47-42/h1-28H
InChIKeyGJGDFLLKYDKOPS-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

1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
3-[2-(10-naphtho[2,3-b][1]benzothiol-1-ylanthracen-9-yl)phenyl]-1-benzofuran
CID 170212343
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
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
CID 176745123
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid
CID 142752822
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 142294258
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
CID 176745068

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 164779526) is 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6cc7ccccc7cc6c45)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is GJGDFLLKYDKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-13-29(14-3-1)32-25-26-39(34-18-7-6-17-33(32)34)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)40-23-12-24-42-46(40)41-27-30-15-4-5-16-31(30)28-43(41)47-42/h1-28H.
What are the key properties of 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-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 1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 164779526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).