2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine

C42H25N3S — CID 146246127

IUPAC2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine
SMILESc1ccc2c(c#1)C(c1ccccc1)(c1cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5s4)n3)c1)c1ccccc1-2
InChIInChI=1S/C42H25N3S/c1-3-14-28(15-4-1)39-43-40(45-41(44-39)38-27-29-16-7-12-25-37(29)46-38)30-17-13-20-32(26-30)42(31-18-5-2-6-19-31)35-23-10-8-21-33(35)34-22-9-11-24-36(34)42/h1-10,12-23,25-27H
InChIKeyXYSFCHIOJWCWNX-UHFFFAOYSA-N
MW603.75 g/mol
LogP10.05
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine

2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine (PubChem CID 146246127) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine
PubChem CID146246127
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine
SMILESc1ccc2c(c#1)C(c1ccccc1)(c1cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5s4)n3)c1)c1ccccc1-2
InChIInChI=1S/C42H25N3S/c1-3-14-28(15-4-1)39-43-40(45-41(44-39)38-27-29-16-7-12-25-37(29)46-38)30-17-13-20-32(26-30)42(31-18-5-2-6-19-31)35-23-10-8-21-33(35)34-22-9-11-24-36(34)42/h1-10,12-23,25-27H
InChIKeyXYSFCHIOJWCWNX-UHFFFAOYSA-N
XLogP10.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 146183519
2,4-diphenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 130375016
2-(1-benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(9,9-diphenylfluoren-4-yl)-4,6-diphenyl-1,3,5-triazine;bis(2,4,6-triphenyl-1,3,5-triazine)
CID 162163419
4-(1-benzothiophen-2-yl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 146186763
2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 146246094
2-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 130375020
2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
bis(2-phenyl-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)pyrimidine);bis(2-phenyl-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine)
CID 162253673
2,4-diphenyl-6-[7-(9-phenylfluoren-9-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 162487427
2-(1-benzothiophen-2-yl)-4-(6,7-dihydrodibenzofuran-3-yl)-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazine
CID 174359245
2-(8-phenyldibenzothiophen-1-yl)-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 174361298
2-[9,9-diphenyl-6-(9-phenylfluoren-9-yl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 162487362

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine (CID 146246127) is 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine is c1ccc2c(c#1)C(c1ccccc1)(c1cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5s4)n3)c1)c1ccccc1-2.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine?
The InChIKey is XYSFCHIOJWCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-3-14-28(15-4-1)39-43-40(45-41(44-39)38-27-29-16-7-12-25-37(29)46-38)30-17-13-20-32(26-30)42(31-18-5-2-6-19-31)35-23-10-8-21-33(35)34-22-9-11-24-36(34)42/h1-10,12-23,25-27H.
What are the key properties of 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine?
2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 603.75 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-4-phenyl-6-[3-(9-phenyl-1,2-didehydrofluoren-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).