10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

C52H35N3S — CID 163571465

IUPAC10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7c(-c8ccccc8)nc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C52H35N3S/c1-52(2)42-19-11-9-17-38(42)39-27-25-37(30-43(39)52)46-31-45(54-51(55-46)35-15-7-4-8-16-35)33-23-21-32(22-24-33)36-26-28-47-41(29-36)48-40-18-10-12-20-44(40)53-49(50(48)56-47)34-13-5-3-6-14-34/h3-31H,1-2H3
InChIKeyGYGAGFLUMZPXPB-UHFFFAOYSA-N
MW733.94 g/mol
LogP14.03
Rot. Bonds5

About 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 163571465) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
PubChem CID163571465
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7c(-c8ccccc8)nc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C52H35N3S/c1-52(2)42-19-11-9-17-38(42)39-27-25-37(30-43(39)52)46-31-45(54-51(55-46)35-15-7-4-8-16-35)33-23-21-32(22-24-33)36-26-28-47-41(29-36)48-40-18-10-12-20-44(40)53-49(50(48)56-47)34-13-5-3-6-14-34/h3-31H,1-2H3
InChIKeyGYGAGFLUMZPXPB-UHFFFAOYSA-N
XLogP14.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[2-(4-phenanthren-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[6-(4-phenanthren-2-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163571462
6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163617081
6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163985838
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009833
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297

Frequently Asked Questions

What is the IUPAC name of 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (CID 163571465) is 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7c(-c8ccccc8)nc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is GYGAGFLUMZPXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-52(2)42-19-11-9-17-38(42)39-27-25-37(30-43(39)52)46-31-45(54-51(55-46)35-15-7-4-8-16-35)33-23-21-32(22-24-33)36-26-28-47-41(29-36)48-40-18-10-12-20-44(40)53-49(50(48)56-47)34-13-5-3-6-14-34/h3-31H,1-2H3.
What are the key properties of 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 733.94 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 163571465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).