10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine

C66H42N6S2 — CID 129290643

IUPAC10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Sc5ccccc54)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H42N6S2/c1-5-21-43(22-6-1)51-41-53(69-65(67-51)45-25-9-3-10-26-45)47-37-49-50(59(39-47)71-55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)71)38-48(40-60(49)72-57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)72)54-42-52(44-23-7-2-8-24-44)68-66(70-54)46-27-11-4-12-28-46/h1-42H
InChIKeyGQLVTXRRGZBWCI-UHFFFAOYSA-N
MW983.24 g/mol
LogP18.29
Rot. Bonds8

About 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine

10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine (PubChem CID 129290643) has the molecular formula C66H42N6S2 and a molecular weight of 983.24 g/mol. Its IUPAC name is 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine.

Molecular Properties

Compound Name10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
PubChem CID129290643
Molecular FormulaC66H42N6S2
Molecular Weight983.24 g/mol
Exact Mass982.29
IUPAC Name10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Sc5ccccc54)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H42N6S2/c1-5-21-43(22-6-1)51-41-53(69-65(67-51)45-25-9-3-10-26-45)47-37-49-50(59(39-47)71-55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)71)38-48(40-60(49)72-57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)72)54-42-52(44-23-7-2-8-24-44)68-66(70-54)46-27-11-4-12-28-46/h1-42H
InChIKeyGQLVTXRRGZBWCI-UHFFFAOYSA-N
XLogP18.29
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.24
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

10-[5-(9,9-dimethylacridin-10-yl)-3,7-bis(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-9,9-dimethylacridine
CID 129290633
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-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine
CID 135131126
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660
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-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
5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 140793863
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 159416067
10-[4-[1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]phenothiazine
CID 146982831
10-[4-[4-(9H-acridin-10-yl)-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenothiazine
CID 129291751

Frequently Asked Questions

What is the IUPAC name of 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine?
The IUPAC name of 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine (CID 129290643) is 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine.
What is the SMILES notation for 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine?
The canonical SMILES for 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine is c1ccc(-c2cc(-c3cc(N4c5ccccc5Sc5ccccc54)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine?
The InChIKey is GQLVTXRRGZBWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N6S2/c1-5-21-43(22-6-1)51-41-53(69-65(67-51)45-25-9-3-10-26-45)47-37-49-50(59(39-47)71-55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)71)38-48(40-60(49)72-57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)72)54-42-52(44-23-7-2-8-24-44)68-66(70-54)46-27-11-4-12-28-46/h1-42H.
What are the key properties of 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine?
10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine has a molecular weight of 983.24 g/mol, XLogP of 18.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine is sourced from PubChem (CID 129290643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).