2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3S — CID 168749079

IUPAC2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-42-40(29-37)39-16-7-8-17-41(39)49-42/h1-29H/i7D,8D,16D,17D,26D,27D,29D
InChIKeyYGUJOGJOPWCALQ-PAEQGBIQSA-N
MW650.86 g/mol
LogP12.24
Rot. Bonds6

About 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168749079) has the molecular formula C45H29N3S and a molecular weight of 650.86 g/mol. Its IUPAC name is 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID168749079
Molecular FormulaC45H29N3S
Molecular Weight650.86 g/mol
Exact Mass650.25
IUPAC Name2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-42-40(29-37)39-16-7-8-17-41(39)49-42/h1-29H/i7D,8D,16D,17D,26D,27D,29D
InChIKeyYGUJOGJOPWCALQ-PAEQGBIQSA-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 ≤ 500650.86
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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-[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-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748723
2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280118
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-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
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-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749051
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c32)c1[2H].
What is the InChIKey of 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is YGUJOGJOPWCALQ-PAEQGBIQSA-N. The full InChI is InChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-42-40(29-37)39-16-7-8-17-41(39)49-42/h1-29H/i7D,8D,16D,17D,26D,27D,29D.
What are the key properties of 2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 650.86 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-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168749079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).