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

C47H27N3OS — CID 170268719

IUPAC2-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
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3c5cccc(-c6ccccc6)c5sc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-13-28(14-4-1)32-20-11-21-34-35-26-25-33-38(27-30-17-7-8-18-31(30)42(33)44(35)52-43(32)34)47-49-45(29-15-5-2-6-16-29)48-46(50-47)37-22-12-24-40-41(37)36-19-9-10-23-39(36)51-40/h1-27H
InChIKeyXFWUROGKPCKNMX-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

About 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

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 (PubChem CID 170268719) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170268719
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3c5cccc(-c6ccccc6)c5sc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-3-13-28(14-4-1)32-20-11-21-34-35-26-25-33-38(27-30-17-7-8-18-31(30)42(33)44(35)52-43(32)34)47-49-45(29-15-5-2-6-16-29)48-46(50-47)37-22-12-24-40-41(37)36-19-9-10-23-39(36)51-40/h1-27H
InChIKeyXFWUROGKPCKNMX-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-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 with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-phenyl-6-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,3,5-triazine
CID 139404323
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
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 139549262
2-(6-dibenzofuran-1-yl-4-phenyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168721769
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-6-yl)-1,3,5-triazine
CID 170268720
2-dibenzofuran-1-yl-4-(10-phenylphenanthren-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 174314611
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[3-phenyl-5-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-1,3,5-triazine
CID 154603841
2-dibenzofuran-1-yl-4-phenyl-6-[4-(6-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171607685
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
CID 174314994
2-dibenzofuran-1-yl-4-(7-phenylphenanthren-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-(10-phenylphenanthren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164965307
2-phenyl-4-(6-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 155096599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cc4ccccc4c4c3ccc3c5cccc(-c6ccccc6)c5sc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XFWUROGKPCKNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-3-13-28(14-4-1)32-20-11-21-34-35-26-25-33-38(27-30-17-7-8-18-31(30)42(33)44(35)52-43(32)34)47-49-45(29-15-5-2-6-16-29)48-46(50-47)37-22-12-24-40-41(37)36-19-9-10-23-39(36)51-40/h1-27H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 170268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).