4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C38H22S2 — CID 177299145

IUPAC4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc1S2
InChIInChI=1S/C38H22S2/c1-2-11-27-26(10-1)25(19-20-28(27)31-14-7-15-32-29-12-3-4-16-34(29)40-38(31)32)24-18-21-35-33(22-24)30-13-5-8-23-9-6-17-36(39-35)37(23)30/h1-22H
InChIKeyLWPUKGNRLVMXJO-UHFFFAOYSA-N
MW542.73 g/mol
LogP11.83
Rot. Bonds2

About 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 177299145) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID177299145
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc1S2
InChIInChI=1S/C38H22S2/c1-2-11-27-26(10-1)25(19-20-28(27)31-14-7-15-32-29-12-3-4-16-34(29)40-38(31)32)24-18-21-35-33(22-24)30-13-5-8-23-9-6-17-36(39-35)37(23)30/h1-22H
InChIKeyLWPUKGNRLVMXJO-UHFFFAOYSA-N
XLogP11.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177297928
2-dibenzothiophen-1-yl-5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)furan
CID 177298838
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648
4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177298978
5-pyren-1-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171046005
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139441954
N-(2-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325795
2-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167324943

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177299145) is 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)ccc1S2.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is LWPUKGNRLVMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-2-11-27-26(10-1)25(19-20-28(27)31-14-7-15-32-29-12-3-4-16-34(29)40-38(31)32)24-18-21-35-33(22-24)30-13-5-8-23-9-6-17-36(39-35)37(23)30/h1-22H.
What are the key properties of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 542.73 g/mol, XLogP of 11.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 177299145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).