10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine

C46H37N3S — CID 146982831

IUPAC10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(N6c7ccccc7Sc7ccccc76)cc5)CCCCC4)cc3)n2)cc1
InChIInChI=1S/C46H37N3S/c1-4-14-33(15-5-1)39-32-40(34-16-6-2-7-17-34)48-45(47-39)35-22-24-36(25-23-35)46(30-12-3-13-31-46)37-26-28-38(29-27-37)49-41-18-8-10-20-43(41)50-44-21-11-9-19-42(44)49/h1-2,4-11,14-29,32H,3,12-13,30-31H2
InChIKeyAOQQIXZJSQZCOM-UHFFFAOYSA-N
MW663.89 g/mol
LogP12.66
Rot. Bonds6

About 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine

10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine (PubChem CID 146982831) has the molecular formula C46H37N3S and a molecular weight of 663.89 g/mol. Its IUPAC name is 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine
PubChem CID146982831
Molecular FormulaC46H37N3S
Molecular Weight663.89 g/mol
Exact Mass663.27
IUPAC Name10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(N6c7ccccc7Sc7ccccc76)cc5)CCCCC4)cc3)n2)cc1
InChIInChI=1S/C46H37N3S/c1-4-14-33(15-5-1)39-32-40(34-16-6-2-7-17-34)48-45(47-39)35-22-24-36(25-23-35)46(30-12-3-13-31-46)37-26-28-38(29-27-37)49-41-18-8-10-20-43(41)50-44-21-11-9-19-42(44)49/h1-2,4-11,14-29,32H,3,12-13,30-31H2
InChIKeyAOQQIXZJSQZCOM-UHFFFAOYSA-N
XLogP12.66
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-phenyl-6-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 158949538
10-[4-[1-[4-(2,6-diphenyl-4-pyridinyl)phenyl]cyclohexyl]phenyl]phenoxazine;10-[4-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]phenoxazine;10-[4-[1-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexyl]phenyl]phenoxazine
CID 167667494
4-[4-[1-(4-naphthalen-2-ylphenyl)cyclohexyl]phenyl]-2,6-diphenylpyrimidine
CID 121315574
4,6-diphenyl-2-[4-[1-(4-pyridin-2-ylphenyl)cyclohexyl]phenyl]pyrimidine
CID 121315538
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenothiazin-10-ylphenoxazine
CID 118528373
10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
10-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenothiazine;10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 159949835
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine
CID 129291751
10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
CID 129290643
10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 129302267
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660

Frequently Asked Questions

What is the IUPAC name of 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine?
The IUPAC name of 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine (CID 146982831) is 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine?
The canonical SMILES for 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(C4(c5ccc(N6c7ccccc7Sc7ccccc76)cc5)CCCCC4)cc3)n2)cc1.
What is the InChIKey of 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine?
The InChIKey is AOQQIXZJSQZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3S/c1-4-14-33(15-5-1)39-32-40(34-16-6-2-7-17-34)48-45(47-39)35-22-24-36(25-23-35)46(30-12-3-13-31-46)37-26-28-38(29-27-37)49-41-18-8-10-20-43(41)50-44-21-11-9-19-42(44)49/h1-2,4-11,14-29,32H,3,12-13,30-31H2.
What are the key properties of 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine?
10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine has a molecular weight of 663.89 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine is sourced from PubChem (CID 146982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).