2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine

C47H27N3OS — CID 163956699

IUPAC2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccc6ccccc6c5c5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-2-12-29(13-3-1)45-48-46(50-47(49-45)33-23-24-36-35-17-7-9-20-40(35)52-41(36)27-33)32-15-10-14-30(25-32)38-26-31-22-21-28-11-4-5-16-34(28)42(31)44-43(38)37-18-6-8-19-39(37)51-44/h1-27H
InChIKeySDZIBZOXIIECMZ-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

About 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 163956699) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID163956699
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccc6ccccc6c5c5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-2-12-29(13-3-1)45-48-46(50-47(49-45)33-23-24-36-35-17-7-9-20-40(35)52-41(36)27-33)32-15-10-14-30(25-32)38-26-31-22-21-28-11-4-5-16-34(28)42(31)44-43(38)37-18-6-8-19-39(37)51-44/h1-27H
InChIKeySDZIBZOXIIECMZ-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzothiophen-3-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-6-phenyl-1,3,5-triazine
CID 166845145
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079372
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
2-dibenzothiophen-3-yl-4-[3-(9-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850189
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzofuran-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170378796
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2,4-diphenyl-6-[9-(1-phenyldibenzofuran-4-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199156
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191917
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzofuran-6-yl)phenyl]-1,3,5-triazine
CID 176853685
2,4-di(dibenzothiophen-3-yl)-6-[8-(4-dibenzothiophen-3-yldibenzofuran-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 165166709

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 163956699) is 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccc6ccccc6c5c5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is SDZIBZOXIIECMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-2-12-29(13-3-1)45-48-46(50-47(49-45)33-23-24-36-35-17-7-9-20-40(35)52-41(36)27-33)32-15-10-14-30(25-32)38-26-31-22-21-28-11-4-5-16-34(28)42(31)44-43(38)37-18-6-8-19-39(37)51-44/h1-27H.
What are the key properties of 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 681.82 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163956699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).