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

C42H26S — CID 122426044

IUPAC4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)37-20-10-19-36-38-25-30-13-4-5-14-31(30)26-39(38)43-42(36)37/h1-26H
InChIKeyLTYXBPWYWMNJEN-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

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

4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 122426044) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID122426044
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H26S/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)37-20-10-19-36-38-25-30-13-4-5-14-31(30)26-39(38)43-42(36)37/h1-26H
InChIKeyLTYXBPWYWMNJEN-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

4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273580
17-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-[4-[10-[4-(12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163759950
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]naphtho[2,3-b][1]benzothiole
CID 90209709
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
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
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706115
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
CID 162423723

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 122426044) is 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4cc6ccccc6cc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is LTYXBPWYWMNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)37-20-10-19-36-38-25-30-13-4-5-14-31(30)26-39(38)43-42(36)37/h1-26H.
What are the key properties of 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-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 4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 122426044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).