4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122426136

IUPAC4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2cccc3c2ccc2c4ccccc4sc32)c1
InChIInChI=1S/C46H28S/c1-2-16-32-29(12-1)13-10-23-36(32)45-39-20-5-3-18-37(39)44(38-19-4-6-21-40(38)45)31-15-9-14-30(28-31)33-22-11-24-41-34(33)26-27-42-35-17-7-8-25-43(35)47-46(41)42/h1-28H
InChIKeyRHQOQXIWAQIOND-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole

4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 122426136) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
PubChem CID122426136
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2cccc3c2ccc2c4ccccc4sc32)c1
InChIInChI=1S/C46H28S/c1-2-16-32-29(12-1)13-10-23-36(32)45-39-20-5-3-18-37(39)44(38-19-4-6-21-40(38)45)31-15-9-14-30(28-31)33-22-11-24-41-34(33)26-27-42-35-17-7-8-25-43(35)47-46(41)42/h1-28H
InChIKeyRHQOQXIWAQIOND-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

5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 161060928
3-(3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-16-yl)-7-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 130186562
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436562
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 122426841
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 58323031
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186377
18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-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 130190970

Frequently Asked Questions

What is the IUPAC name of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (CID 122426136) is 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2cccc3c2ccc2c4ccccc4sc32)c1.
What is the InChIKey of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The InChIKey is RHQOQXIWAQIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-16-32-29(12-1)13-10-23-36(32)45-39-20-5-3-18-37(39)44(38-19-4-6-21-40(38)45)31-15-9-14-30(28-31)33-22-11-24-41-34(33)26-27-42-35-17-7-8-25-43(35)47-46(41)42/h1-28H.
What are the key properties of 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]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 4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122426136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).