2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

C48H33N3S2 — CID 134176006

IUPAC2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C48H33N3S2/c1-48(2)39-29-33(22-23-37(39)38-24-25-42-44(43(38)48)53-41-21-13-12-20-40(41)52-42)35-26-34(30-14-6-3-7-15-30)27-36(28-35)47-50-45(31-16-8-4-9-17-31)49-46(51-47)32-18-10-5-11-19-32/h3-29H,1-2H3
InChIKeyTXMXMKDMDZCZQA-UHFFFAOYSA-N
MW715.95 g/mol
LogP13.13
Rot. Bonds5

About 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134176006) has the molecular formula C48H33N3S2 and a molecular weight of 715.95 g/mol. Its IUPAC name is 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID134176006
Molecular FormulaC48H33N3S2
Molecular Weight715.95 g/mol
Exact Mass715.21
IUPAC Name2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C48H33N3S2/c1-48(2)39-29-33(22-23-37(39)38-24-25-42-44(43(38)48)53-41-21-13-12-20-40(41)52-42)35-26-34(30-14-6-3-7-15-30)27-36(28-35)47-50-45(31-16-8-4-9-17-31)49-46(51-47)32-18-10-5-11-19-32/h3-29H,1-2H3
InChIKeyTXMXMKDMDZCZQA-UHFFFAOYSA-N
XLogP13.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.95
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]pyridine
CID 134176005
3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 145441726
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
CID 134175822
10-[4-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]phenoxazine
CID 134175831
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-1-carbonitrile
CID 171421544
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-[4-(9,9-dimethylfluoren-2-yl)-3-phenylphenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146187818
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158233216
2-[3-(9,9-dimethylfluoren-2-yl)-5-methylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 145334226

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 134176006) is 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3.
What is the InChIKey of 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is TXMXMKDMDZCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3S2/c1-48(2)39-29-33(22-23-37(39)38-24-25-42-44(43(38)48)53-41-21-13-12-20-40(41)52-42)35-26-34(30-14-6-3-7-15-30)27-36(28-35)47-50-45(31-16-8-4-9-17-31)49-46(51-47)32-18-10-5-11-19-32/h3-29H,1-2H3.
What are the key properties of 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 715.95 g/mol, XLogP of 13.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134176006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).