4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine

C44H34N2S — CID 168834543

IUPAC4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5c(ccc34)-c3ccccc3C53C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C44H34N2S/c1-3-9-28(10-4-1)38-25-39(29-11-5-2-6-12-29)46-43(45-38)30-15-16-34-36-18-17-35-33-13-7-8-14-37(33)44(41(35)42(36)47-40(34)24-30)31-20-26-19-27(22-31)23-32(44)21-26/h1-18,24-27,31-32H,19-23H2
InChIKeyPZBRZDABXZOYDM-UHFFFAOYSA-N
MW622.84 g/mol
LogP11.57
Rot. Bonds3

About 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine

4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine (PubChem CID 168834543) has the molecular formula C44H34N2S and a molecular weight of 622.84 g/mol. Its IUPAC name is 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
PubChem CID168834543
Molecular FormulaC44H34N2S
Molecular Weight622.84 g/mol
Exact Mass622.24
IUPAC Name4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5c(ccc34)-c3ccccc3C53C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C44H34N2S/c1-3-9-28(10-4-1)38-25-39(29-11-5-2-6-12-29)46-43(45-38)30-15-16-34-36-18-17-35-33-13-7-8-14-37(33)44(41(35)42(36)47-40(34)24-30)31-20-26-19-27(22-31)23-32(44)21-26/h1-18,24-27,31-32H,19-23H2
InChIKeyPZBRZDABXZOYDM-UHFFFAOYSA-N
XLogP11.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-phenyl-4-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzothiole]-6'-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 168834797
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 168834845
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-spiro[adamantane-2,9'-fluorene]-2'-yl-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-spiro[adamantane-2,9'-fluorene]-2'-yl-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylpyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 165101737
4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
CID 164818866
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine?
The IUPAC name of 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine (CID 168834543) is 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine?
The canonical SMILES for 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5c(ccc34)-c3ccccc3C53C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine?
The InChIKey is PZBRZDABXZOYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2S/c1-3-9-28(10-4-1)38-25-39(29-11-5-2-6-12-29)46-43(45-38)30-15-16-34-36-18-17-35-33-13-7-8-14-37(33)44(41(35)42(36)47-40(34)24-30)31-20-26-19-27(22-31)23-32(44)21-26/h1-18,24-27,31-32H,19-23H2.
What are the key properties of 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine?
4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine has a molecular weight of 622.84 g/mol, XLogP of 11.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine is sourced from PubChem (CID 168834543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).