2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3S — CID 168850299

IUPAC2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(c5)sc5ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-4-12-30(13-5-1)31-20-24-35(25-21-31)44-46-43(34-16-8-3-9-17-34)47-45(48-44)36-26-22-32(23-27-36)37-28-39(33-14-6-2-7-15-33)42-38-18-10-11-19-40(38)49-41(42)29-37/h1-29H
InChIKeyQJSGQGJDXNMOGH-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168850299) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID168850299
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(c5)sc5ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-4-12-30(13-5-1)31-20-24-35(25-21-31)44-46-43(34-16-8-3-9-17-34)47-45(48-44)36-26-22-32(23-27-36)37-28-39(33-14-6-2-7-15-33)42-38-18-10-11-19-40(38)49-41(42)29-37/h1-29H
InChIKeyQJSGQGJDXNMOGH-UHFFFAOYSA-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 ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
2,4-diphenyl-6-[7-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198656
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzothiophen-3-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170378738
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 168850299) is 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)c6c(c5)sc5ccccc56)cc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is QJSGQGJDXNMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-4-12-30(13-5-1)31-20-24-35(25-21-31)44-46-43(34-16-8-3-9-17-34)47-45(48-44)36-26-22-32(23-27-36)37-28-39(33-14-6-2-7-15-33)42-38-18-10-11-19-40(38)49-41(42)29-37/h1-29H.
What are the key properties of 2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 643.82 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-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168850299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).