2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole

C40H28S2 — CID 156519942

IUPAC2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1
InChIInChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyYCHMFOYVTNUZHK-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.55
Rot. Bonds4

About 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole

2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 156519942) has the molecular formula C40H28S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID156519942
Molecular FormulaC40H28S2
Molecular Weight572.80 g/mol
Exact Mass572.16
IUPAC Name2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1
InChIInChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3
InChIKeyYCHMFOYVTNUZHK-UHFFFAOYSA-N
XLogP12.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-2-(7,9,9-trimethylfluoren-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71102116
4,11-bis(4-methylphenyl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351901
3-bromo-2-methyl-5-(4-methylphenyl)thiophene
CID 101058493
5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-[5-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2-pyridinyl]pyridine
CID 170275037
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165042446
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 164744905
2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole
CID 88900017
trimethyl-[4-[4-[16-[4-(4-methylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-yl]phenyl]phenyl]silane
CID 165089081
2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
CID 58411173
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole
CID 88900000
2-(4-methylphenyl)thieno[3,2-c]pyridine
CID 59130313

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole (CID 156519942) is 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole is Cc1ccc(-c2ccc(-c3cc4ccc5c(ccc6cc(-c7ccc(-c8ccc(C)cc8)cc7)sc65)c4s3)cc2)cc1.
What is the InChIKey of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is YCHMFOYVTNUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S2/c1-25-3-7-27(8-4-25)29-11-15-31(16-12-29)37-23-33-19-21-36-35(39(33)41-37)22-20-34-24-38(42-40(34)36)32-17-13-30(14-18-32)28-9-5-26(2)6-10-28/h3-24H,1-2H3.
What are the key properties of 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole?
2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 572.80 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 156519942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).