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

C40H24OS — CID 177297894

IUPAC12-[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
SMILESc1ccc2c(c1)Oc1ccc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)c3cccc-2c13
InChIInChI=1S/C40H24OS/c1-2-13-27(29-23-24-37-39-32(29)17-9-18-33(39)30-15-5-7-21-36(30)41-37)25(11-1)26-12-3-4-14-28(26)34-19-10-20-35-31-16-6-8-22-38(31)42-40(34)35/h1-24H
InChIKeyAPMGTPZBZQEVRI-UHFFFAOYSA-N
MW552.70 g/mol
LogP11.98
Rot. Bonds3

About 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

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 (PubChem CID 177297894) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID177297894
Molecular FormulaC40H24OS
Molecular Weight552.70 g/mol
Exact Mass552.15
IUPAC Name12-[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
SMILESc1ccc2c(c1)Oc1ccc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)c3cccc-2c13
InChIInChI=1S/C40H24OS/c1-2-13-27(29-23-24-37-39-32(29)17-9-18-33(39)30-15-5-7-21-36(30)41-37)25(11-1)26-12-3-4-14-28(26)34-19-10-20-35-31-16-6-8-22-38(31)42-40(34)35/h1-24H
InChIKeyAPMGTPZBZQEVRI-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-[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 with MolForge

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Related Compounds

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
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
4-(5-dibenzothiophen-4-ylfuran-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177297926
12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044531
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
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
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
4-dibenzothiophen-4-yl-12-spiro[adamantane-2,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170033676
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
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
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
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Oc1ccc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)c3cccc-2c13.
What is the InChIKey of 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?
The InChIKey is APMGTPZBZQEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-2-13-27(29-23-24-37-39-32(29)17-9-18-33(39)30-15-5-7-21-36(30)41-37)25(11-1)26-12-3-4-14-28(26)34-19-10-20-35-31-16-6-8-22-38(31)42-40(34)35/h1-24H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 177297894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).