10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole

C51H34S2 — CID 163728095

IUPAC10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC12C=C(c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)C=CC1c1sc3cc(-c4ccc5cc(-c6ccccc6)ccc5c4)ccc3c1S2
InChIInChI=1S/C51H34S2/c1-51-31-45(43-20-19-40-27-39(15-16-41(40)29-43)36-12-11-33-9-5-6-10-34(33)25-36)22-24-47(51)50-49(53-51)46-23-21-44(30-48(46)52-50)42-18-17-37-26-35(13-14-38(37)28-42)32-7-3-2-4-8-32/h2-31,47H,1H3
InChIKeyKXIKZHZXKXVSQY-UHFFFAOYSA-N
MW710.97 g/mol
LogP14.96
Rot. Bonds4

About 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole

10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 163728095) has the molecular formula C51H34S2 and a molecular weight of 710.97 g/mol. Its IUPAC name is 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID163728095
Molecular FormulaC51H34S2
Molecular Weight710.97 g/mol
Exact Mass710.21
IUPAC Name10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC12C=C(c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)C=CC1c1sc3cc(-c4ccc5cc(-c6ccccc6)ccc5c4)ccc3c1S2
InChIInChI=1S/C51H34S2/c1-51-31-45(43-20-19-40-27-39(15-16-41(40)29-43)36-12-11-33-9-5-6-10-34(33)25-36)22-24-47(51)50-49(53-51)46-23-21-44(30-48(46)52-50)42-18-17-37-26-35(13-14-38(37)28-42)32-7-3-2-4-8-32/h2-31,47H,1H3
InChIKeyKXIKZHZXKXVSQY-UHFFFAOYSA-N
XLogP14.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 162504462
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536

Frequently Asked Questions

What is the IUPAC name of 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole (CID 163728095) is 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole is CC12C=C(c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)C=CC1c1sc3cc(-c4ccc5cc(-c6ccccc6)ccc5c4)ccc3c1S2.
What is the InChIKey of 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is KXIKZHZXKXVSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34S2/c1-51-31-45(43-20-19-40-27-39(15-16-41(40)29-43)36-12-11-33-9-5-6-10-34(33)25-36)22-24-47(51)50-49(53-51)46-23-21-44(30-48(46)52-50)42-18-17-37-26-35(13-14-38(37)28-42)32-7-3-2-4-8-32/h2-31,47H,1H3.
What are the key properties of 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole?
10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 710.97 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 163728095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).