9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole

C59H37N3S — CID 146326783

IUPAC9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C59H37N3S/c1-2-15-39(16-3-1)58-60-52(41-18-14-17-40(35-41)38-29-32-43(33-30-38)62-54-26-11-6-21-46(54)47-22-7-12-27-55(47)62)37-53(61-58)42-31-34-57-51(36-42)59(50-25-10-13-28-56(50)63-57)48-23-8-4-19-44(48)45-20-5-9-24-49(45)59/h1-37H
InChIKeyFGPCDHUMDHUDDE-UHFFFAOYSA-N
MW820.03 g/mol
LogP15.07
Rot. Bonds5

About 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole

9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole (PubChem CID 146326783) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
PubChem CID146326783
Molecular FormulaC59H37N3S
Molecular Weight820.03 g/mol
Exact Mass819.27
IUPAC Name9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C59H37N3S/c1-2-15-39(16-3-1)58-60-52(41-18-14-17-40(35-41)38-29-32-43(33-30-38)62-54-26-11-6-21-46(54)47-22-7-12-27-55(47)62)37-53(61-58)42-31-34-57-51(36-42)59(50-25-10-13-28-56(50)63-57)48-23-8-4-19-44(48)45-20-5-9-24-49(45)59/h1-37H
InChIKeyFGPCDHUMDHUDDE-UHFFFAOYSA-N
XLogP15.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 166737994
9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167178429
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
9-[4-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-1-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 166995680
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 137388498
CID 146184551
CID 146184551
2'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135140007
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
10'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351728
9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163590019

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole (CID 146326783) is 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole is c1ccc(-c2nc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole?
The InChIKey is FGPCDHUMDHUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-2-15-39(16-3-1)58-60-52(41-18-14-17-40(35-41)38-29-32-43(33-30-38)62-54-26-11-6-21-46(54)47-22-7-12-27-55(47)62)37-53(61-58)42-31-34-57-51(36-42)59(50-25-10-13-28-56(50)63-57)48-23-8-4-19-44(48)45-20-5-9-24-49(45)59/h1-37H.
What are the key properties of 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole?
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole has a molecular weight of 820.03 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 146326783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).