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

C50H30S — CID 139506386

IUPAC8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2cc3ccc4ccccc4c3cc2-c2c3ccccc3c(-c3cccc4c3sc3ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C50H30S/c1-2-13-31(14-3-1)43-29-34-26-25-32-15-4-6-17-35(32)44(34)30-45(43)48-39-21-10-8-19-37(39)47(38-20-9-11-22-40(38)48)41-23-12-24-42-49-36-18-7-5-16-33(36)27-28-46(49)51-50(41)42/h1-30H
InChIKeyOUVBOBWQOVQBPV-UHFFFAOYSA-N
MW662.86 g/mol
LogP14.82
Rot. Bonds3

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

8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 139506386) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
PubChem CID139506386
Molecular FormulaC50H30S
Molecular Weight662.86 g/mol
Exact Mass662.21
IUPAC Name8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2cc3ccc4ccccc4c3cc2-c2c3ccccc3c(-c3cccc4c3sc3ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C50H30S/c1-2-13-31(14-3-1)43-29-34-26-25-32-15-4-6-17-35(32)44(34)30-45(43)48-39-21-10-8-19-37(39)47(38-20-9-11-22-40(38)48)41-23-12-24-42-49-36-18-7-5-16-33(36)27-28-46(49)51-50(41)42/h1-30H
InChIKeyOUVBOBWQOVQBPV-UHFFFAOYSA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
7-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzothiole
CID 176744457
N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
CID 177080960
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 163477689
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548

Frequently Asked Questions

What is the IUPAC name of 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (CID 139506386) is 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2cc3ccc4ccccc4c3cc2-c2c3ccccc3c(-c3cccc4c3sc3ccc5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
The InChIKey is OUVBOBWQOVQBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S/c1-2-13-31(14-3-1)43-29-34-26-25-32-15-4-6-17-35(32)44(34)30-45(43)48-39-21-10-8-19-37(39)47(38-20-9-11-22-40(38)48)41-23-12-24-42-49-36-18-7-5-16-33(36)27-28-46(49)51-50(41)42/h1-30H.
What are the key properties of 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 662.86 g/mol, XLogP of 14.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 139506386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).