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

C55H39N3S2 — CID 168834785

IUPAC2-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
SMILESc1ccc(-c2nc(-c3cccc4c3-c3c(ccc5sc6ccccc6c35)C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C55H39N3S2/c1-3-12-33(13-4-1)37-17-9-18-38-39-19-10-21-42(51(39)60-50(37)38)54-57-52(34-14-5-2-6-15-34)56-53(58-54)41-20-11-22-43-47(41)49-44(24-25-46-48(49)40-16-7-8-23-45(40)59-46)55(43)35-27-31-26-32(29-35)30-36(55)28-31/h1-25,31-32,35-36H,26-30H2
InChIKeyBDASVEBAABUSNJ-UHFFFAOYSA-N
MW806.07 g/mol
LogP15.00
Rot. Bonds4

About 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

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 (PubChem CID 168834785) has the molecular formula C55H39N3S2 and a molecular weight of 806.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168834785
Molecular FormulaC55H39N3S2
Molecular Weight806.07 g/mol
Exact Mass805.26
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3cccc4c3-c3c(ccc5sc6ccccc6c35)C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C55H39N3S2/c1-3-12-33(13-4-1)37-17-9-18-38-39-19-10-21-42(51(39)60-50(37)38)54-57-52(34-14-5-2-6-15-34)56-53(58-54)41-20-11-22-43-47(41)49-44(24-25-46-48(49)40-16-7-8-23-45(40)59-46)55(43)35-27-31-26-32(29-35)30-36(55)28-31/h1-25,31-32,35-36H,26-30H2
InChIKeyBDASVEBAABUSNJ-UHFFFAOYSA-N
XLogP15.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819010
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
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-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 168803825
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cccc4c3-c3c(ccc5sc6ccccc6c35)C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BDASVEBAABUSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S2/c1-3-12-33(13-4-1)37-17-9-18-38-39-19-10-21-42(51(39)60-50(37)38)54-57-52(34-14-5-2-6-15-34)56-53(58-54)41-20-11-22-43-47(41)49-44(24-25-46-48(49)40-16-7-8-23-45(40)59-46)55(43)35-27-31-26-32(29-35)30-36(55)28-31/h1-25,31-32,35-36H,26-30H2.
What are the key properties of 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?
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 has a molecular weight of 806.07 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168834785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).