10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine

C68H44N6OS — CID 123667916

IUPAC10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4N5c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)nc(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1
InChIInChI=1S/C68H44N6OS/c1-4-19-46(20-5-1)55-43-56(47-21-6-2-7-22-47)70-67(69-55)50-25-16-27-52(41-50)73-59-30-10-13-34-63(59)75-66-54(29-18-33-62(66)73)45-37-39-49(40-38-45)58-44-57(48-23-8-3-9-24-48)71-68(72-58)51-26-17-28-53(42-51)74-60-31-11-14-35-64(60)76-65-36-15-12-32-61(65)74/h1-44H
InChIKeyJRVPPVXYANUEMS-UHFFFAOYSA-N
MW993.21 g/mol
LogP18.45
Rot. Bonds9

About 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine

10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine (PubChem CID 123667916) has the molecular formula C68H44N6OS and a molecular weight of 993.21 g/mol. Its IUPAC name is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine
PubChem CID123667916
Molecular FormulaC68H44N6OS
Molecular Weight993.21 g/mol
Exact Mass992.33
IUPAC Name10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4N5c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)nc(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1
InChIInChI=1S/C68H44N6OS/c1-4-19-46(20-5-1)55-43-56(47-21-6-2-7-22-47)70-67(69-55)50-25-16-27-52(41-50)73-59-30-10-13-34-63(59)75-66-54(29-18-33-62(66)73)45-37-39-49(40-38-45)58-44-57(48-23-8-3-9-24-48)71-68(72-58)51-26-17-28-53(42-51)74-60-31-11-14-35-64(60)76-65-36-15-12-32-61(65)74/h1-44H
InChIKeyJRVPPVXYANUEMS-UHFFFAOYSA-N
XLogP18.45
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.21
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

10-[3,5-Bis[4,6-bis(4-butylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 58251207
10-[3,5-Bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine
CID 58251272
10-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]phenoxazine
CID 71007098
10-[3-(2,6-Diphenylpyrimidin-4-yl)phenyl]phenoxazine
CID 71007106
4-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-13-oxa-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8(20),9,11,14,16,18-octaene
CID 71023307
10-[4-(4-Ethenylphenyl)-6-phenylpyrimidin-2-yl]phenoxazine
CID 118406414
10-[4-[4-(4,6-Diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528337
10-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(10-phenylphenothiazin-3-yl)phenoxazine
CID 118528360
10-[3-[4,6-Bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenoxazin-10-ylphenyl]phenoxazine
CID 118528384
10-[3-Phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528387
10-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]phenoxazine
CID 118528388
10-[4-[4-Phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 118528389

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine (CID 123667916) is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4ccccc4N5c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3)nc(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1.
What is the InChIKey of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine?
The InChIKey is JRVPPVXYANUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N6OS/c1-4-19-46(20-5-1)55-43-56(47-21-6-2-7-22-47)70-67(69-55)50-25-16-27-52(41-50)73-59-30-10-13-34-63(59)75-66-54(29-18-33-62(66)73)45-37-39-49(40-38-45)58-44-57(48-23-8-3-9-24-48)71-68(72-58)51-26-17-28-53(42-51)74-60-31-11-14-35-64(60)76-65-36-15-12-32-61(65)74/h1-44H.
What are the key properties of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine?
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine has a molecular weight of 993.21 g/mol, XLogP of 18.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-[4-[2-(3-phenothiazin-10-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenoxazine is sourced from PubChem (CID 123667916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).