2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C49H29N3OS — CID 166974662

IUPAC2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6cc7ccccc7cc6c45)cc3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)33-24-22-30(23-25-33)36-26-27-38(40-20-11-19-39-37-18-9-10-21-43(37)54-46(39)40)45-44(36)41-28-34-16-7-8-17-35(34)29-42(41)53-45/h1-29H
InChIKeyKTZWQFDESCVQPF-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

About 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166974662) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166974662
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6cc7ccccc7cc6c45)cc3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)33-24-22-30(23-25-33)36-26-27-38(40-20-11-19-39-37-18-9-10-21-43(37)54-46(39)40)45-44(36)41-28-34-16-7-8-17-35(34)29-42(41)53-45/h1-29H
InChIKeyKTZWQFDESCVQPF-UHFFFAOYSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[4-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 165062826
2-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078930
9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
CID 166502732
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 165066144
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-[4-[1-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169294627
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065
2-dibenzothiophen-4-yl-4-(4-naphtho[2,3-b][1]benzofuran-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176786080
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137496730
2,4-bis(4-phenylphenyl)-6-[4-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 163672601

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 166974662) is 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6cc7ccccc7cc6c45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KTZWQFDESCVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)47-50-48(32-14-5-2-6-15-32)52-49(51-47)33-24-22-30(23-25-33)36-26-27-38(40-20-11-19-39-37-18-9-10-21-43(37)54-46(39)40)45-44(36)41-28-34-16-7-8-17-35(34)29-42(41)53-45/h1-29H.
What are the key properties of 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 707.86 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166974662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).