12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C40H24OS — CID 177299097

IUPAC12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3O4)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C40H24OS/c1-2-10-25(11-3-1)26-22-27(24-28(23-26)30-14-8-17-35-32-13-5-7-19-38(32)42-40(30)35)29-20-21-37-39-33(29)15-9-16-34(39)31-12-4-6-18-36(31)41-37/h1-24H
InChIKeyMGOKSWUWUSOKPE-UHFFFAOYSA-N
MW552.70 g/mol
LogP11.98
Rot. Bonds3

About 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 177299097) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID177299097
Molecular FormulaC40H24OS
Molecular Weight552.70 g/mol
Exact Mass552.15
IUPAC Name12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3O4)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C40H24OS/c1-2-10-25(11-3-1)26-22-27(24-28(23-26)30-14-8-17-35-32-13-5-7-19-38(32)42-40(30)35)29-20-21-37-39-33(29)15-9-16-34(39)31-12-4-6-18-36(31)41-37/h1-24H
InChIKeyMGOKSWUWUSOKPE-UHFFFAOYSA-N
XLogP11.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene with MolForge

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Related Compounds

12-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297894
15-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177297908
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N-(4-dibenzothiophen-4-ylphenyl)-18-phenyl-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-11-amine
CID 176598300
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-[4-(3,5-diphenylphenyl)phenyl]naphthalen-1-amine
CID 88988857
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
N-(4-dibenzothiophen-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-11-amine
CID 176597892
3-(3-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethylxanthene
CID 177298575
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526
15-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177297900

Frequently Asked Questions

What is the IUPAC name of 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 177299097) is 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3O4)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is MGOKSWUWUSOKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-2-10-25(11-3-1)26-22-27(24-28(23-26)30-14-8-17-35-32-13-5-7-19-38(32)42-40(30)35)29-20-21-37-39-33(29)15-9-16-34(39)31-12-4-6-18-36(31)41-37/h1-24H.
What are the key properties of 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 552.70 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-dibenzothiophen-4-yl-5-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 177299097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).