2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C51H31N3OS — CID 177107077

IUPAC2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C51H31N3OS/c1-4-13-32(14-5-1)34-23-25-36(26-24-34)49-52-50(37-27-28-41-46(31-37)56-45-22-12-20-39(48(41)45)35-17-8-3-9-18-35)54-51(53-49)42-29-38(33-15-6-2-7-16-33)30-44-47(42)40-19-10-11-21-43(40)55-44/h1-31H/i12D,20D,22D,27D,28D,31D
InChIKeyICQKTJRIQPIUTC-CFROQEDGSA-N
MW739.93 g/mol
LogP14.14
Rot. Bonds6

About 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107077) has the molecular formula C51H31N3OS and a molecular weight of 739.93 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID177107077
Molecular FormulaC51H31N3OS
Molecular Weight739.93 g/mol
Exact Mass739.26
IUPAC Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C51H31N3OS/c1-4-13-32(14-5-1)34-23-25-36(26-24-34)49-52-50(37-27-28-41-46(31-37)56-45-22-12-20-39(48(41)45)35-17-8-3-9-18-35)54-51(53-49)42-29-38(33-15-6-2-7-16-33)30-44-47(42)40-19-10-11-21-43(40)55-44/h1-31H/i12D,20D,22D,27D,28D,31D
InChIKeyICQKTJRIQPIUTC-CFROQEDGSA-N
XLogP14.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107221
2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107351
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-[2,3,4,6,8,9-hexadeuterio-7-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170514738
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107441
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107375
2-phenyl-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 162450867
2,4-diphenyl-6-[3-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 148977873

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107077) is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is ICQKTJRIQPIUTC-CFROQEDGSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-4-13-32(14-5-1)34-23-25-36(26-24-34)49-52-50(37-27-28-41-46(31-37)56-45-22-12-20-39(48(41)45)35-17-8-3-9-18-35)54-51(53-49)42-29-38(33-15-6-2-7-16-33)30-44-47(42)40-19-10-11-21-43(40)55-44/h1-31H/i12D,20D,22D,27D,28D,31D.
What are the key properties of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 739.93 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).