11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran

C36H20O2S — CID 177298149

IUPAC11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc(-c4cccc5oc6ccc7ccccc7c6c45)o3)c3cccc-2c13
InChIInChI=1S/C36H20O2S/c1-2-8-22-21(7-1)15-17-31-35(22)36-27(12-6-13-30(36)38-31)29-19-18-28(37-29)23-16-20-33-34-25(23)10-5-11-26(34)24-9-3-4-14-32(24)39-33/h1-20H
InChIKeyAKUMDEVMWLLVNM-UHFFFAOYSA-N
MW516.62 g/mol
LogP10.95
Rot. Bonds2

About 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran

11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 177298149) has the molecular formula C36H20O2S and a molecular weight of 516.62 g/mol. Its IUPAC name is 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran
PubChem CID177298149
Molecular FormulaC36H20O2S
Molecular Weight516.62 g/mol
Exact Mass516.12
IUPAC Name11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran
SMILESc1ccc2c(c1)Sc1ccc(-c3ccc(-c4cccc5oc6ccc7ccccc7c6c45)o3)c3cccc-2c13
InChIInChI=1S/C36H20O2S/c1-2-8-22-21(7-1)15-17-31-35(22)36-27(12-6-13-30(36)38-31)29-19-18-28(37-29)23-16-20-33-34-25(23)10-5-11-26(34)24-9-3-4-14-32(24)39-33/h1-20H
InChIKeyAKUMDEVMWLLVNM-UHFFFAOYSA-N
XLogP10.95
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran with MolForge

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Related Compounds

2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177297853
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
12-(2-pyren-1-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044680
12-(12-phenylbenzo[a]anthracen-7-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046066
12-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045389
11-[10-(4,5-dinaphthalen-1-ylanthracen-9-yl)-8-naphtho[2,1-b][1]benzofuran-11-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran
CID 155334176
11-anthracen-9-ylnaphtho[2,1-b][1]benzofuran
CID 170209534
4-(10-phenanthren-4-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265069
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
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
12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042559
12-benzo[a]anthracen-3-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045630

Frequently Asked Questions

What is the IUPAC name of 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran (CID 177298149) is 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran is c1ccc2c(c1)Sc1ccc(-c3ccc(-c4cccc5oc6ccc7ccccc7c6c45)o3)c3cccc-2c13.
What is the InChIKey of 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is AKUMDEVMWLLVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20O2S/c1-2-8-22-21(7-1)15-17-31-35(22)36-27(12-6-13-30(36)38-31)29-19-18-28(37-29)23-16-20-33-34-25(23)10-5-11-26(34)24-9-3-4-14-32(24)39-33/h1-20H.
What are the key properties of 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran?
11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 516.62 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)furan-2-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 177298149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).