17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C49H29NOS — CID 164940022

IUPAC17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3ccc5sc6ccccc6c5c34)cc(-c3cccc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C49H29NOS/c1-3-13-30(14-4-1)32-27-33(29-34(28-32)36-20-12-21-38-37-17-7-9-23-42(37)51-49(36)38)35-19-11-22-40-45-41(47(50-48(35)40)31-15-5-2-6-16-31)25-26-44-46(45)39-18-8-10-24-43(39)52-44/h1-29H
InChIKeyVSXSWYKWAFKRBW-UHFFFAOYSA-N
MW679.84 g/mol
LogP14.32
Rot. Bonds4

About 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 164940022) has the molecular formula C49H29NOS and a molecular weight of 679.84 g/mol. Its IUPAC name is 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID164940022
Molecular FormulaC49H29NOS
Molecular Weight679.84 g/mol
Exact Mass679.20
IUPAC Name17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3ccc5sc6ccccc6c5c34)cc(-c3cccc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C49H29NOS/c1-3-13-30(14-4-1)32-27-33(29-34(28-32)36-20-12-21-38-37-17-7-9-23-42(37)51-49(36)38)35-19-11-22-40-45-41(47(50-48(35)40)31-15-5-2-6-16-31)25-26-44-46(45)39-18-8-10-24-43(39)52-44/h1-29H
InChIKeyVSXSWYKWAFKRBW-UHFFFAOYSA-N
XLogP14.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

17-[4-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 163875371
18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940091
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 139548908
5-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-c]isoquinoline
CID 129134265
4-(3-dibenzofuran-4-yl-5-phenylphenyl)dibenzofuran
CID 122451689
3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146354319
2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 134253007
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
2-dibenzofuran-4-yl-4-phenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198584
3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142
6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
CID 155257383

Frequently Asked Questions

What is the IUPAC name of 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 164940022) is 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3ccc5sc6ccccc6c5c34)cc(-c3cccc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is VSXSWYKWAFKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NOS/c1-3-13-30(14-4-1)32-27-33(29-34(28-32)36-20-12-21-38-37-17-7-9-23-42(37)51-49(36)38)35-19-11-22-40-45-41(47(50-48(35)40)31-15-5-2-6-16-31)25-26-44-46(45)39-18-8-10-24-43(39)52-44/h1-29H.
What are the key properties of 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 679.84 g/mol, XLogP of 14.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-dibenzofuran-4-yl-5-phenylphenyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 164940022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).