2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine

C43H33N3OS — CID 169054853

IUPAC2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc12
InChIInChI=1S/C43H33N3OS/c1-3-13-36-30(7-1)32-9-5-11-34(38(32)47-36)41-44-40(28-15-17-29(18-16-28)43-22-25-19-26(23-43)21-27(20-25)24-43)45-42(46-41)35-12-6-10-33-31-8-2-4-14-37(31)48-39(33)35/h1-18,25-27H,19-24H2
InChIKeyLSFMHIBCZFIDQE-UHFFFAOYSA-N
MW639.82 g/mol
LogP11.61
Rot. Bonds4

About 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine

2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine (PubChem CID 169054853) has the molecular formula C43H33N3OS and a molecular weight of 639.82 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
PubChem CID169054853
Molecular FormulaC43H33N3OS
Molecular Weight639.82 g/mol
Exact Mass639.23
IUPAC Name2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc12
InChIInChI=1S/C43H33N3OS/c1-3-13-36-30(7-1)32-9-5-11-34(38(32)47-36)41-44-40(28-15-17-29(18-16-28)43-22-25-19-26(23-43)21-27(20-25)24-43)45-42(46-41)35-12-6-10-33-31-8-2-4-14-37(31)48-39(33)35/h1-18,25-27H,19-24H2
InChIKeyLSFMHIBCZFIDQE-UHFFFAOYSA-N
XLogP11.61
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine with MolForge

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Related Compounds

2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
CID 169054811
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 163799019
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
2-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 165160132
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine
CID 165160159
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 148788297
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?
The IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine (CID 169054853) is 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine is c1ccc2c(c1)oc1c(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc12.
What is the InChIKey of 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?
The InChIKey is LSFMHIBCZFIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3OS/c1-3-13-36-30(7-1)32-9-5-11-34(38(32)47-36)41-44-40(28-15-17-29(18-16-28)43-22-25-19-26(23-43)21-27(20-25)24-43)45-42(46-41)35-12-6-10-33-31-8-2-4-14-37(31)48-39(33)35/h1-18,25-27H,19-24H2.
What are the key properties of 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine has a molecular weight of 639.82 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine is sourced from PubChem (CID 169054853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).