2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C56H40N2S2 — CID 168803825

IUPAC2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5c4C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C56H40N2S2/c1-2-11-35(12-3-1)52-54-53(43-15-6-9-19-48(43)60-54)58-55(57-52)36-23-21-34(22-24-36)44-30-37(40-16-10-20-49-50(40)42-14-5-8-18-47(42)59-49)31-45-41-13-4-7-17-46(41)56(51(44)45)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2
InChIKeyBFOAHWIPOWRNHL-UHFFFAOYSA-N
MW805.08 g/mol
LogP15.60
Rot. Bonds4

About 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 168803825) has the molecular formula C56H40N2S2 and a molecular weight of 805.08 g/mol. Its IUPAC name is 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID168803825
Molecular FormulaC56H40N2S2
Molecular Weight805.08 g/mol
Exact Mass804.26
IUPAC Name2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5c4C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C56H40N2S2/c1-2-11-35(12-3-1)52-54-53(43-15-6-9-19-48(43)60-54)58-55(57-52)36-23-21-34(22-24-36)44-30-37(40-16-10-20-49-50(40)42-14-5-8-18-47(42)59-49)31-45-41-13-4-7-17-46(41)56(51(44)45)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2
InChIKeyBFOAHWIPOWRNHL-UHFFFAOYSA-N
XLogP15.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine 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-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2-phenyl-4-(6-phenyldibenzothiophen-4-yl)-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-adamantane]-19-yl-1,3,5-triazine
CID 168834785
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170397459
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519507
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
CID 166901879
CID 166901879
4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 164819412
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 168803825) is 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)cc5c4C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BFOAHWIPOWRNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S2/c1-2-11-35(12-3-1)52-54-53(43-15-6-9-19-48(43)60-54)58-55(57-52)36-23-21-34(22-24-36)44-30-37(40-16-10-20-49-50(40)42-14-5-8-18-47(42)59-49)31-45-41-13-4-7-17-46(41)56(51(44)45)38-26-32-25-33(28-38)29-39(56)27-32/h1-24,30-33,38-39H,25-29H2.
What are the key properties of 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 805.08 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 168803825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).