2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C45H29N3S — CID 168749051

IUPAC2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c(sc4c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3S/c1-4-10-30(11-5-1)33-16-20-35(21-17-33)43-46-44(36-22-18-34(19-23-36)31-12-6-2-7-13-31)48-45(47-43)38-24-26-39-40-28-37(32-14-8-3-9-15-32)25-27-41(40)49-42(39)29-38/h1-29H/i3D,8D,9D,14D,15D,24D,25D,26D,27D,29D
InChIKeyBYZLWDCXZZPLFJ-OTPGOJAMSA-N
MW653.88 g/mol
LogP12.24
Rot. Bonds6

About 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168749051) has the molecular formula C45H29N3S and a molecular weight of 653.88 g/mol. Its IUPAC name is 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID168749051
Molecular FormulaC45H29N3S
Molecular Weight653.88 g/mol
Exact Mass653.27
IUPAC Name2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c(sc4c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3S/c1-4-10-30(11-5-1)33-16-20-35(21-17-33)43-46-44(36-22-18-34(19-23-36)31-12-6-2-7-13-31)48-45(47-43)38-24-26-39-40-28-37(32-14-8-3-9-15-32)25-27-41(40)49-42(39)29-38/h1-29H/i3D,8D,9D,14D,15D,24D,25D,26D,27D,29D
InChIKeyBYZLWDCXZZPLFJ-OTPGOJAMSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748941
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509598
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177278909
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080
2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168748667
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-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749005
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
1,2,3,4,5,7,8-heptadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292533
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 168749051) is 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc3c(sc4c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is BYZLWDCXZZPLFJ-OTPGOJAMSA-N. The full InChI is InChI=1S/C45H29N3S/c1-4-10-30(11-5-1)33-16-20-35(21-17-33)43-46-44(36-22-18-34(19-23-36)31-12-6-2-7-13-31)48-45(47-43)38-24-26-39-40-28-37(32-14-8-3-9-15-32)25-27-41(40)49-42(39)29-38/h1-29H/i3D,8D,9D,14D,15D,24D,25D,26D,27D,29D.
What are the key properties of 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 653.88 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168749051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).