10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine

C62H38N10OS — CID 129290721

IUPAC10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1
InChIInChI=1S/C62H38N10OS/c1-5-25-57-52(21-1)72(53-22-2-6-26-58(53)73-57)56-36-40(71-54-23-3-7-27-59(54)74-60-28-8-4-24-55(60)71)35-41-42(56)33-39(61-67-48(44-17-9-13-29-63-44)37-49(68-61)45-18-10-14-30-64-45)34-43(41)62-69-50(46-19-11-15-31-65-46)38-51(70-62)47-20-12-16-32-66-47/h1-38H
InChIKeyBAOHWDUBGCXTAF-UHFFFAOYSA-N
MW971.12 g/mol
LogP15.51
Rot. Bonds8

About 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine

10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine (PubChem CID 129290721) has the molecular formula C62H38N10OS and a molecular weight of 971.12 g/mol. Its IUPAC name is 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine.

Molecular Properties

Compound Name10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine
PubChem CID129290721
Molecular FormulaC62H38N10OS
Molecular Weight971.12 g/mol
Exact Mass970.30
IUPAC Name10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1
InChIInChI=1S/C62H38N10OS/c1-5-25-57-52(21-1)72(53-22-2-6-26-58(53)73-57)56-36-40(71-54-23-3-7-27-59(54)74-60-28-8-4-24-55(60)71)35-41-42(56)33-39(61-67-48(44-17-9-13-29-63-44)37-49(68-61)45-18-10-14-30-64-45)34-43(41)62-69-50(46-19-11-15-31-65-46)38-51(70-62)47-20-12-16-32-66-47/h1-38H
InChIKeyBAOHWDUBGCXTAF-UHFFFAOYSA-N
XLogP15.51
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.12
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

10-[3-phenoxazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
CID 129290700
10-[5,7-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-3-phenoxazin-10-ylnaphthalen-1-yl]phenoxazine;10-[3-phenoxazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine;10-[3-phenoxazin-10-yl-5,7-bis(1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
CID 157390040
10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 158333757
10-[3-(2,6-dipyridin-2-ylpyrimidin-4-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[4-[4-(10-phenylphenazin-5-yl)-2-(1,3,5-triazin-2-yl)phenyl]-3-(1,3,5-triazin-2-yl)phenyl]phenazine
CID 161445516
10-[5-(9,9-dimethylacridin-10-yl)-3,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]-9,9-dimethylacridine;5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;10-[5-phenothiazin-10-yl-3,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenothiazine;10-[5-phenoxazin-10-yl-3,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine
CID 161103090
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663
10-[5-phenoxazin-10-yl-3-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)-7-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)naphthalen-1-yl]phenoxazine
CID 129290650
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
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-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
10-[3-[3-phenothiazin-10-yl-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenothiazine
CID 129291643

Frequently Asked Questions

What is the IUPAC name of 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine?
The IUPAC name of 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine (CID 129290721) is 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine.
What is the SMILES notation for 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine?
The canonical SMILES for 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine is c1ccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4nc(-c5ccccn5)cc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1.
What is the InChIKey of 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine?
The InChIKey is BAOHWDUBGCXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N10OS/c1-5-25-57-52(21-1)72(53-22-2-6-26-58(53)73-57)56-36-40(71-54-23-3-7-27-59(54)74-60-28-8-4-24-55(60)71)35-41-42(56)33-39(61-67-48(44-17-9-13-29-63-44)37-49(68-61)45-18-10-14-30-64-45)34-43(41)62-69-50(46-19-11-15-31-65-46)38-51(70-62)47-20-12-16-32-66-47/h1-38H.
What are the key properties of 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine?
10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine has a molecular weight of 971.12 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5,7-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-3-phenothiazin-10-ylnaphthalen-1-yl]phenoxazine is sourced from PubChem (CID 129290721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).