10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine

C48H30N6OS — CID 146533657

IUPAC10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine
SMILESc1ccc(-c2cccc(N3c4ccccc4Oc4c(-c5nc(-c6ccc7c8ccccc8n(-c8cccc(-c9ncccn9)c8)c7c6)ns5)cccc43)c2)cc1
InChIInChI=1S/C48H30N6OS/c1-2-12-31(13-3-1)32-14-8-16-35(28-32)54-41-21-6-7-23-44(41)55-45-39(19-10-22-42(45)54)48-51-47(52-56-48)34-24-25-38-37-18-4-5-20-40(37)53(43(38)30-34)36-17-9-15-33(29-36)46-49-26-11-27-50-46/h1-30H
InChIKeyOWTGGMKHSXEYLY-UHFFFAOYSA-N
MW738.88 g/mol
LogP12.67
Rot. Bonds6

About 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine

10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine (PubChem CID 146533657) has the molecular formula C48H30N6OS and a molecular weight of 738.88 g/mol. Its IUPAC name is 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine.

Molecular Properties

Compound Name10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine
PubChem CID146533657
Molecular FormulaC48H30N6OS
Molecular Weight738.88 g/mol
Exact Mass738.22
IUPAC Name10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine
SMILESc1ccc(-c2cccc(N3c4ccccc4Oc4c(-c5nc(-c6ccc7c8ccccc8n(-c8cccc(-c9ncccn9)c8)c7c6)ns5)cccc43)c2)cc1
InChIInChI=1S/C48H30N6OS/c1-2-12-31(13-3-1)32-14-8-16-35(28-32)54-41-21-6-7-23-44(41)55-45-39(19-10-22-42(45)54)48-51-47(52-56-48)34-24-25-38-37-18-4-5-20-40(37)53(43(38)30-34)36-17-9-15-33(29-36)46-49-26-11-27-50-46/h1-30H
InChIKeyOWTGGMKHSXEYLY-UHFFFAOYSA-N
XLogP12.67
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]phenyl]-10-phenylphenoxazine
CID 134475859
3-[12-(9-phenylcarbazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-10-(3-phenylphenyl)phenoxazine
CID 118517036
3-(9-phenylcarbazol-3-yl)-10-(3-phenylphenyl)phenoxazine
CID 134475961
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-(2-phenylphenyl)phenyl]carbazole
CID 170539058
10-[3-[4-[3-(9,9-dimethylfluoren-3-yl)-1,2,4-thiadiazol-5-yl]phenyl]phenyl]phenoxazine
CID 146533923
10-(4-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]phenoxazine
CID 134475798
9-[3-(4-phenylphenyl)phenyl]-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087271
11-[4-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795576
2-phenyl-9-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170539117
2-[9-[3-[3-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 153285461
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024
2-[9-(2-naphthalen-1-ylphenyl)carbazol-2-yl]-9-(3-phenylphenyl)carbazole
CID 142315065

Frequently Asked Questions

What is the IUPAC name of 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine?
The IUPAC name of 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine (CID 146533657) is 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine.
What is the SMILES notation for 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine?
The canonical SMILES for 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine is c1ccc(-c2cccc(N3c4ccccc4Oc4c(-c5nc(-c6ccc7c8ccccc8n(-c8cccc(-c9ncccn9)c8)c7c6)ns5)cccc43)c2)cc1.
What is the InChIKey of 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine?
The InChIKey is OWTGGMKHSXEYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6OS/c1-2-12-31(13-3-1)32-14-8-16-35(28-32)54-41-21-6-7-23-44(41)55-45-39(19-10-22-42(45)54)48-51-47(52-56-48)34-24-25-38-37-18-4-5-20-40(37)53(43(38)30-34)36-17-9-15-33(29-36)46-49-26-11-27-50-46/h1-30H.
What are the key properties of 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine?
10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine has a molecular weight of 738.88 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-phenylphenyl)-4-[3-[9-(3-pyrimidin-2-ylphenyl)carbazol-2-yl]-1,2,4-thiadiazol-5-yl]phenoxazine is sourced from PubChem (CID 146533657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).