3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

C44H34N4 — CID 167268524

IUPAC3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1ccc2c(c1)-c1cc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cnc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-3-13-33-28(9-1)11-7-16-36(33)42-46-41(47-43(48-42)37-17-8-12-29-10-2-4-14-34(29)37)30-24-38-35-15-5-6-18-39(35)44(40(38)45-25-30)31-20-26-19-27(22-31)23-32(44)21-26/h1-18,24-27,31-32H,19-23H2
InChIKeyWQAZHLOQJXSZMZ-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.30
Rot. Bonds3

About 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (PubChem CID 167268524) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine].

Molecular Properties

Compound Name3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
PubChem CID167268524
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1ccc2c(c1)-c1cc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cnc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-3-13-33-28(9-1)11-7-16-36(33)42-46-41(47-43(48-42)37-17-8-12-29-10-2-4-14-34(29)37)30-24-38-35-15-5-6-18-39(35)44(40(38)45-25-30)31-20-26-19-27(22-31)23-32(44)21-26/h1-18,24-27,31-32H,19-23H2
InChIKeyWQAZHLOQJXSZMZ-UHFFFAOYSA-N
XLogP10.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268466
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]
CID 167270023
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018110
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819180
2-[6-[7'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 164818946
2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803666
3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[indeno[2,1-b]pyridine-9,2'-tetracyclo[5.3.1.03,9.05,9]undecane]
CID 167268527

Frequently Asked Questions

What is the IUPAC name of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The IUPAC name of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (CID 167268524) is 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine].
What is the SMILES notation for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The canonical SMILES for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is c1ccc2c(c1)-c1cc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cnc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The InChIKey is WQAZHLOQJXSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-3-13-33-28(9-1)11-7-16-36(33)42-46-41(47-43(48-42)37-17-8-12-29-10-2-4-14-34(29)37)30-24-38-35-15-5-6-18-39(35)44(40(38)45-25-30)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 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] has a molecular weight of 618.78 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 167268524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).