2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine

C59H42N2OS2 — CID 118081454

IUPAC2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccnc(-c4cccc5c4Sc4c(ccc6c4-c4ccccc4C6(C)c4ccccc4)S5)n3)c2Oc2c1ccc1c2-c2ccccc2C1(C)c1ccccc1
InChIInChI=1S/C59H42N2OS2/c1-57(2)45-27-15-23-39(52(45)62-53-46(57)30-29-43-50(53)37-21-11-13-25-41(37)58(43,3)35-17-7-5-8-18-35)47-33-34-60-56(61-47)40-24-16-28-48-54(40)64-55-49(63-48)32-31-44-51(55)38-22-12-14-26-42(38)59(44,4)36-19-9-6-10-20-36/h5-34H,1-4H3
InChIKeyOOPIXWGRERUHRL-UHFFFAOYSA-N
MW859.13 g/mol
LogP15.53
Rot. Bonds4

About 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine

2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine (PubChem CID 118081454) has the molecular formula C59H42N2OS2 and a molecular weight of 859.13 g/mol. Its IUPAC name is 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine
PubChem CID118081454
Molecular FormulaC59H42N2OS2
Molecular Weight859.13 g/mol
Exact Mass858.27
IUPAC Name2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccnc(-c4cccc5c4Sc4c(ccc6c4-c4ccccc4C6(C)c4ccccc4)S5)n3)c2Oc2c1ccc1c2-c2ccccc2C1(C)c1ccccc1
InChIInChI=1S/C59H42N2OS2/c1-57(2)45-27-15-23-39(52(45)62-53-46(57)30-29-43-50(53)37-21-11-13-25-41(37)58(43,3)35-17-7-5-8-18-35)47-33-34-60-56(61-47)40-24-16-28-48-54(40)64-55-49(63-48)32-31-44-51(55)38-22-12-14-26-42(38)59(44,4)36-19-9-6-10-20-36/h5-34H,1-4H3
InChIKeyOOPIXWGRERUHRL-UHFFFAOYSA-N
XLogP15.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.13
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)-4-(5,5,8,8-tetramethylindeno[2,1-c]xanthen-1-yl)pyridine
CID 118081449
2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)pyridine;4-(8,8-dimethylindeno[1,2-a]thianthren-1-yl)-6-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)pyrimidine;2-(8,8-dimethylindeno[2,1-c]phenoxathiin-1-yl)-4-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-1,3,5-triazine
CID 162133365
1-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-diphenylindeno[1,2-a]oxanthrene
CID 118081394
1-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
CID 118081393
N-[4-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]xanthen-1-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 118081268
2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine
CID 118081422
5,5,8,8-tetramethyl-1-[10-(5,5,8,8-tetramethylindeno[2,1-c]xanthen-1-yl)anthracen-9-yl]indeno[2,1-c]xanthene
CID 118081432
10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
CID 118081416
4-(9-methyl-9-phenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015871
2-[(9R)-9-methyl-9-phenylfluoren-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 125479874
11-(8,8-diphenylindeno[1,2-a]thianthren-11-yl)-8,8-dimethylindeno[1,2-a]oxanthrene
CID 118081484
9-methyl-9-phenylfluoren-4-ol
CID 139484121

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine?
The IUPAC name of 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine (CID 118081454) is 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine.
What is the SMILES notation for 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine?
The canonical SMILES for 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine is CC1(C)c2cccc(-c3ccnc(-c4cccc5c4Sc4c(ccc6c4-c4ccccc4C6(C)c4ccccc4)S5)n3)c2Oc2c1ccc1c2-c2ccccc2C1(C)c1ccccc1.
What is the InChIKey of 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine?
The InChIKey is OOPIXWGRERUHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2OS2/c1-57(2)45-27-15-23-39(52(45)62-53-46(57)30-29-43-50(53)37-21-11-13-25-41(37)58(43,3)35-17-7-5-8-18-35)47-33-34-60-56(61-47)40-24-16-28-48-54(40)64-55-49(63-48)32-31-44-51(55)38-22-12-14-26-42(38)59(44,4)36-19-9-6-10-20-36/h5-34H,1-4H3.
What are the key properties of 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine?
2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine has a molecular weight of 859.13 g/mol, XLogP of 15.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-phenylindeno[1,2-a]thianthren-1-yl)-4-(5,5,8-trimethyl-8-phenylindeno[2,1-c]xanthen-1-yl)pyrimidine is sourced from PubChem (CID 118081454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).