2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine

C41H23N3OS — CID 166569985

IUPAC2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3sc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C41H23N3OS/c1-2-11-24(12-3-1)39-42-40(30-17-10-19-33-36(30)28-15-6-8-18-32(28)45-33)44-41(43-39)31-23-25-13-4-5-14-26(25)37-27(31)21-22-35-38(37)29-16-7-9-20-34(29)46-35/h1-23H
InChIKeyFVOPQDZLMAFZHN-UHFFFAOYSA-N
MW605.72 g/mol
LogP11.45
Rot. Bonds3

About 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine (PubChem CID 166569985) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
PubChem CID166569985
Molecular FormulaC41H23N3OS
Molecular Weight605.72 g/mol
Exact Mass605.16
IUPAC Name2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3sc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C41H23N3OS/c1-2-11-24(12-3-1)39-42-40(30-17-10-19-33-36(30)28-15-6-8-18-32(28)45-33)44-41(43-39)31-23-25-13-4-5-14-26(25)37-27(31)21-22-35-38(37)29-16-7-9-20-34(29)46-35/h1-23H
InChIKeyFVOPQDZLMAFZHN-UHFFFAOYSA-N
XLogP11.45
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2-dibenzofuran-1-yl-4-phenyl-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268719
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-phenylphenanthren-2-yl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenanthren-1-yl-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 165083510
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine (CID 166569985) is 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3sc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine?
The InChIKey is FVOPQDZLMAFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3OS/c1-2-11-24(12-3-1)39-42-40(30-17-10-19-33-36(30)28-15-6-8-18-32(28)45-33)44-41(43-39)31-23-25-13-4-5-14-26(25)37-27(31)21-22-35-38(37)29-16-7-9-20-34(29)46-35/h1-23H.
What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine?
2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine has a molecular weight of 605.72 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine is sourced from PubChem (CID 166569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).