10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

C50H30S — CID 122426221

IUPAC10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7c6sc6c8ccccc8ccc76)ccc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C50H30S/c1-3-14-37-31(11-1)13-9-21-40(37)48-43-18-7-5-16-41(43)47(42-17-6-8-19-44(42)48)36-26-24-33-29-35(25-23-34(33)30-36)39-20-10-22-45-46-28-27-32-12-2-4-15-38(32)49(46)51-50(39)45/h1-30H
InChIKeyMAWRMYHUAVZVJK-UHFFFAOYSA-N
MW662.86 g/mol
LogP14.82
Rot. Bonds3

About 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole

10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122426221) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
PubChem CID122426221
Molecular FormulaC50H30S
Molecular Weight662.86 g/mol
Exact Mass662.21
IUPAC Name10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7c6sc6c8ccccc8ccc76)ccc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C50H30S/c1-3-14-37-31(11-1)13-9-21-40(37)48-43-18-7-5-16-41(43)47(42-17-6-8-19-44(42)48)36-26-24-33-29-35(25-23-34(33)30-36)39-20-10-22-45-46-28-27-32-12-2-4-15-38(32)49(46)51-50(39)45/h1-30H
InChIKeyMAWRMYHUAVZVJK-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'}

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Related Compounds

4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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 130190996
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188954
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
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
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136
2,9-dinaphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene
CID 58323142

Frequently Asked Questions

What is the IUPAC name of 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole (CID 122426221) is 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7c6sc6c8ccccc8ccc76)ccc5c4)c4ccccc34)cccc2c1.
What is the InChIKey of 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
The InChIKey is MAWRMYHUAVZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S/c1-3-14-37-31(11-1)13-9-21-40(37)48-43-18-7-5-16-41(43)47(42-17-6-8-19-44(42)48)36-26-24-33-29-35(25-23-34(33)30-36)39-20-10-22-45-46-28-27-32-12-2-4-15-38(32)49(46)51-50(39)45/h1-30H.
What are the key properties of 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole?
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-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 10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).