7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]

C42H32N4S — CID 167268672

IUPAC7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5cccnc5-4)C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C42H32N4S/c1-2-8-26(9-3-1)39-44-40(46-41(45-39)33-12-6-11-31-30-10-4-5-14-36(30)47-38(31)33)27-15-16-32-35(23-27)42(34-13-7-17-43-37(32)34)28-19-24-18-25(21-28)22-29(42)20-24/h1-17,23-25,28-29H,18-22H2
InChIKeyYLENGCWVNJSFHT-UHFFFAOYSA-N
MW624.81 g/mol
LogP10.36
Rot. Bonds3

About 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]

7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine] (PubChem CID 167268672) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine].

Molecular Properties

Compound Name7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
PubChem CID167268672
Molecular FormulaC42H32N4S
Molecular Weight624.81 g/mol
Exact Mass624.23
IUPAC Name7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5cccnc5-4)C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C42H32N4S/c1-2-8-26(9-3-1)39-44-40(46-41(45-39)33-12-6-11-31-30-10-4-5-14-36(30)47-38(31)33)27-15-16-32-35(23-27)42(34-13-7-17-43-37(32)34)28-19-24-18-25(21-28)22-29(42)20-24/h1-17,23-25,28-29H,18-22H2
InChIKeyYLENGCWVNJSFHT-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-2,9'-indeno[2,1-b]pyridine]
CID 167268464
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
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-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
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-dibenzothiophen-4-yl-4-(2-dibenzothiophen-4-yl-3-pyridinyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163566700
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'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484

Frequently Asked Questions

What is the IUPAC name of 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]?
The IUPAC name of 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine] (CID 167268672) is 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine].
What is the SMILES notation for 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]?
The canonical SMILES for 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine] is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5cccnc5-4)C4CC5CC(C4)CC3C5)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]?
The InChIKey is YLENGCWVNJSFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-2-8-26(9-3-1)39-44-40(46-41(45-39)33-12-6-11-31-30-10-4-5-14-36(30)47-38(31)33)27-15-16-32-35(23-27)42(34-13-7-17-43-37(32)34)28-19-24-18-25(21-28)22-29(42)20-24/h1-17,23-25,28-29H,18-22H2.
What are the key properties of 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]?
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]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 7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine] is sourced from PubChem (CID 167268672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).