8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]

C42H32N4S — CID 167268572

IUPAC8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3cnccc3C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C42H32N4S/c1-2-7-26(8-3-1)39-44-40(46-41(45-39)32-11-6-10-31-30-9-4-5-12-37(30)47-38(31)32)27-13-14-35-33(22-27)34-23-43-16-15-36(34)42(35)28-18-24-17-25(20-28)21-29(42)19-24/h1-16,22-25,28-29H,17-21H2
InChIKeyQLUZGRSZASWICF-UHFFFAOYSA-N
MW624.81 g/mol
LogP10.36
Rot. Bonds3

About 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]

8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine] (PubChem CID 167268572) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine].

Molecular Properties

Compound Name8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
PubChem CID167268572
Molecular FormulaC42H32N4S
Molecular Weight624.81 g/mol
Exact Mass624.23
IUPAC Name8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3cnccc3C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C42H32N4S/c1-2-7-26(8-3-1)39-44-40(46-41(45-39)32-11-6-10-31-30-9-4-5-12-37(30)47-38(31)32)27-13-14-35-33(22-27)34-23-43-16-15-36(34)42(35)28-18-24-17-25(20-28)21-29(42)19-24/h1-16,22-25,28-29H,17-21H2
InChIKeyQLUZGRSZASWICF-UHFFFAOYSA-N
XLogP10.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
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-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
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
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 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]?
The IUPAC name of 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine] (CID 167268572) is 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine].
What is the SMILES notation for 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]?
The canonical SMILES for 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine] is c1ccc(-c2nc(-c3ccc4c(c3)-c3cnccc3C43C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]?
The InChIKey is QLUZGRSZASWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-2-7-26(8-3-1)39-44-40(46-41(45-39)32-11-6-10-31-30-9-4-5-12-37(30)47-38(31)32)27-13-14-35-33(22-27)34-23-43-16-15-36(34)42(35)28-18-24-17-25(20-28)21-29(42)19-24/h1-16,22-25,28-29H,17-21H2.
What are the key properties of 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]?
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine] has a molecular weight of 624.81 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine] is sourced from PubChem (CID 167268572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).