2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C49H29N3OS — CID 170182944

IUPAC2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccc(-c6cccc7sc8ccccc8c67)cc4O5)cc3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-11-31(12-4-1)47-50-48(32-13-5-2-6-14-32)52-49(51-47)33-23-21-30(22-24-33)35-27-28-41-45-38(35)17-9-18-39(45)37-26-25-34(29-42(37)53-41)36-16-10-20-44-46(36)40-15-7-8-19-43(40)54-44/h1-29H
InChIKeyMGWQIBKEIULTAB-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.50
Rot. Bonds5

About 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170182944) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID170182944
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccc(-c6cccc7sc8ccccc8c67)cc4O5)cc3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-11-31(12-4-1)47-50-48(32-13-5-2-6-14-32)52-49(51-47)33-23-21-30(22-24-33)35-27-28-41-45-38(35)17-9-18-39(45)37-26-25-34(29-42(37)53-41)36-16-10-20-44-46(36)40-15-7-8-19-43(40)54-44/h1-29H
InChIKeyMGWQIBKEIULTAB-UHFFFAOYSA-N
XLogP13.50
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4,6-bis(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl)-1,3,5-triazine
CID 170183027
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942599
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-diphenyl-6-[4-(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-6-yl)phenyl]-1,3,5-triazine
CID 170182898
2-(4-naphthalen-1-ylphenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164936847
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942596
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183055
4-(3-dibenzothiophen-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177299128
2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442
2,4-bis(3-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 170182944) is 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccc(-c6cccc7sc8ccccc8c67)cc4O5)cc3)n2)cc1.
What is the InChIKey of 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MGWQIBKEIULTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-11-31(12-4-1)47-50-48(32-13-5-2-6-14-32)52-49(51-47)33-23-21-30(22-24-33)35-27-28-41-45-38(35)17-9-18-39(45)37-26-25-34(29-42(37)53-41)36-16-10-20-44-46(36)40-15-7-8-19-43(40)54-44/h1-29H.
What are the key properties of 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 707.86 g/mol, XLogP of 13.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-dibenzothiophen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170182944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).