9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile

C39H22N2OS — CID 140932073

IUPAC9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1sccc1-c1cc(-c3cccc4c3oc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1
InChIInChI=1S/C39H22N2OS/c40-23-24-13-15-28-31-17-19-41(26-7-2-1-3-8-26)37(31)30-16-14-25(22-34(30)33-18-20-43-39(33)35(28)21-24)27-10-6-11-32-29-9-4-5-12-36(29)42-38(27)32/h1-22H/b31-28-,34-33-,37-30+,39-35+
InChIKeyFNXLEQDIWPPGPT-UJBGRSLUSA-N
MW566.69 g/mol
LogP10.96
Rot. Bonds2

About 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile

9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile (PubChem CID 140932073) has the molecular formula C39H22N2OS and a molecular weight of 566.69 g/mol. Its IUPAC name is 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile.

Molecular Properties

Compound Name9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile
PubChem CID140932073
Molecular FormulaC39H22N2OS
Molecular Weight566.69 g/mol
Exact Mass566.15
IUPAC Name9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1sccc1-c1cc(-c3cccc4c3oc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1
InChIInChI=1S/C39H22N2OS/c40-23-24-13-15-28-31-17-19-41(26-7-2-1-3-8-26)37(31)30-16-14-25(22-34(30)33-18-20-43-39(33)35(28)21-24)27-10-6-11-32-29-9-4-5-12-36(29)42-38(27)32/h1-22H/b31-28-,34-33-,37-30+,39-35+
InChIKeyFNXLEQDIWPPGPT-UJBGRSLUSA-N
XLogP10.96
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile with MolForge

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Related Compounds

N-[4-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135461
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135572
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332
2-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051831
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048
2-(6-Dibenzothiophen-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358203

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile?
The IUPAC name of 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile (CID 140932073) is 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile.
What is the SMILES notation for 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile?
The canonical SMILES for 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile is N#Cc1ccc2c(c1)-c1sccc1-c1cc(-c3cccc4c3oc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1.
What is the InChIKey of 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile?
The InChIKey is FNXLEQDIWPPGPT-UJBGRSLUSA-N. The full InChI is InChI=1S/C39H22N2OS/c40-23-24-13-15-28-31-17-19-41(26-7-2-1-3-8-26)37(31)30-16-14-25(22-34(30)33-18-20-43-39(33)35(28)21-24)27-10-6-11-32-29-9-4-5-12-36(29)42-38(27)32/h1-22H/b31-28-,34-33-,37-30+,39-35+.
What are the key properties of 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile?
9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile has a molecular weight of 566.69 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzofuran-4-yl-14-phenyl-3-thia-14-azapentacyclo[16.4.0.02,6.07,12.013,17]docosa-1(18),2(6),4,7(12),8,10,13(17),15,19,21-decaene-21-carbonitrile is sourced from PubChem (CID 140932073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).