10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine

C69H46N6S — CID 129291751

IUPAC10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Cc5ccccc54)ccc3-c3ccc(N4c5ccccc5Sc5ccccc54)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C69H46N6S/c1-5-21-46(22-6-1)58-44-60(72-68(70-58)48-25-9-3-10-26-48)56-42-52(74-62-31-15-13-29-50(62)41-51-30-14-16-32-63(51)74)37-39-54(56)55-40-38-53(75-64-33-17-19-35-66(64)76-67-36-20-18-34-65(67)75)43-57(55)61-45-59(47-23-7-2-8-24-47)71-69(73-61)49-27-11-4-12-28-49/h1-40,42-45H,41H2
InChIKeyRKEIWUDEYTYDQI-UHFFFAOYSA-N
MW991.24 g/mol
LogP18.24
Rot. Bonds9

About 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine

10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine (PubChem CID 129291751) has the molecular formula C69H46N6S and a molecular weight of 991.24 g/mol. Its IUPAC name is 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine
PubChem CID129291751
Molecular FormulaC69H46N6S
Molecular Weight991.24 g/mol
Exact Mass990.35
IUPAC Name10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Cc5ccccc54)ccc3-c3ccc(N4c5ccccc5Sc5ccccc54)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C69H46N6S/c1-5-21-46(22-6-1)58-44-60(72-68(70-58)48-25-9-3-10-26-48)56-42-52(74-62-31-15-13-29-50(62)41-51-30-14-16-32-63(51)74)37-39-54(56)55-40-38-53(75-64-33-17-19-35-66(64)76-67-36-20-18-34-65(67)75)43-57(55)61-45-59(47-23-7-2-8-24-47)71-69(73-61)49-27-11-4-12-28-49/h1-40,42-45H,41H2
InChIKeyRKEIWUDEYTYDQI-UHFFFAOYSA-N
XLogP18.24
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.24
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 140793735
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-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine
CID 146982831
10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
CID 129290643
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
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
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
5-(9H-acridin-10-yl)-2-[4-(9H-acridin-10-yl)-2-cyanophenyl]benzonitrile
CID 130419594
10-(2,4-diphenylquinazolin-7-yl)phenothiazine
CID 130396277
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine?
The IUPAC name of 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine (CID 129291751) is 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine?
The canonical SMILES for 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine is c1ccc(-c2cc(-c3cc(N4c5ccccc5Cc5ccccc54)ccc3-c3ccc(N4c5ccccc5Sc5ccccc54)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine?
The InChIKey is RKEIWUDEYTYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N6S/c1-5-21-46(22-6-1)58-44-60(72-68(70-58)48-25-9-3-10-26-48)56-42-52(74-62-31-15-13-29-50(62)41-51-30-14-16-32-63(51)74)37-39-54(56)55-40-38-53(75-64-33-17-19-35-66(64)76-67-36-20-18-34-65(67)75)43-57(55)61-45-59(47-23-7-2-8-24-47)71-69(73-61)49-27-11-4-12-28-49/h1-40,42-45H,41H2.
What are the key properties of 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine?
10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine has a molecular weight of 991.24 g/mol, XLogP of 18.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine is sourced from PubChem (CID 129291751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).