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

C45H27N3OS — CID 177107184

IUPAC2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5sc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)37-18-9-17-35-34-15-7-8-20-40(34)50-42(35)37)32-25-26-36-39(27-32)49-38-19-10-16-33(41(36)38)30-13-5-2-6-14-30/h1-27H/i10D,16D,19D,25D,26D,27D
InChIKeyZQELYMDJFRSADM-RNWMQFOFSA-N
MW663.83 g/mol
LogP12.47
Rot. Bonds5

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

2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107184) has the molecular formula C45H27N3OS and a molecular weight of 663.83 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID177107184
Molecular FormulaC45H27N3OS
Molecular Weight663.83 g/mol
Exact Mass663.23
IUPAC Name2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5sc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)37-18-9-17-35-34-15-7-8-20-40(34)50-42(35)37)32-25-26-36-39(27-32)49-38-19-10-16-33(41(36)38)30-13-5-2-6-14-30/h1-27H/i10D,16D,19D,25D,26D,27D
InChIKeyZQELYMDJFRSADM-RNWMQFOFSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107273
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280182
5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 164932849
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 177107360
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-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 171057050
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107184) is 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5sc5ccccc56)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is ZQELYMDJFRSADM-RNWMQFOFSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)29-21-23-31(24-22-29)43-46-44(48-45(47-43)37-18-9-17-35-34-15-7-8-20-40(34)50-42(35)37)32-25-26-36-39(27-32)49-38-19-10-16-33(41(36)38)30-13-5-2-6-14-30/h1-27H/i10D,16D,19D,25D,26D,27D.
What are the key properties of 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 663.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).