7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran

C36H20O2S — CID 177298582

IUPAC7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)Oc1cccc3cc(-c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)s4)cc-2c13
InChIInChI=1S/C36H20O2S/c1-2-9-24-21(7-1)15-16-27-35-26(11-6-14-31(35)38-36(24)27)33-18-17-32(39-33)23-19-22-8-5-13-30-34(22)28(20-23)25-10-3-4-12-29(25)37-30/h1-20H
InChIKeyPEPSRVLWKAKLPD-UHFFFAOYSA-N
MW516.62 g/mol
LogP11.06
Rot. Bonds2

About 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran

7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 177298582) has the molecular formula C36H20O2S and a molecular weight of 516.62 g/mol. Its IUPAC name is 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran
PubChem CID177298582
Molecular FormulaC36H20O2S
Molecular Weight516.62 g/mol
Exact Mass516.12
IUPAC Name7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc2c(c1)Oc1cccc3cc(-c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)s4)cc-2c13
InChIInChI=1S/C36H20O2S/c1-2-9-24-21(7-1)15-16-27-35-26(11-6-14-31(35)38-36(24)27)33-18-17-32(39-33)23-19-22-8-5-13-30-34(22)28(20-23)25-10-3-4-12-29(25)37-30/h1-20H
InChIKeyPEPSRVLWKAKLPD-UHFFFAOYSA-N
XLogP11.06
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

7-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 170420873
15-(2-dibenzofuran-4-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177297745
7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran
CID 177297924
1-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)naphtho[2,3-b][1]benzofuran
CID 177298062
15-[3-(4-dibenzofuran-4-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177298111
7-phenylnaphtho[1,2-b][1]benzofuran
CID 166938823
15-[2-(2-dibenzothiophen-1-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177298119
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 166938900
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 163799851
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167329673
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
7-(9,9-dimethylxanthen-3-yl)naphtho[1,2-b][1]benzofuran
CID 177298074

Frequently Asked Questions

What is the IUPAC name of 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran (CID 177298582) is 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran is c1ccc2c(c1)Oc1cccc3cc(-c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)s4)cc-2c13.
What is the InChIKey of 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is PEPSRVLWKAKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20O2S/c1-2-9-24-21(7-1)15-16-27-35-26(11-6-14-31(35)38-36(24)27)33-18-17-32(39-33)23-19-22-8-5-13-30-34(22)28(20-23)25-10-3-4-12-29(25)37-30/h1-20H.
What are the key properties of 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran?
7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 516.62 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)thiophen-2-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177298582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).