7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

C44H34N4 — CID 167268466

IUPAC7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1cnc2c(c1)-c1ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-3-12-33-28(8-1)10-5-14-37(33)42-46-41(47-43(48-42)38-15-6-11-29-9-2-4-13-34(29)38)30-17-18-35-36-16-7-19-45-40(36)44(39(35)25-30)31-21-26-20-27(23-31)24-32(44)22-26/h1-19,25-27,31-32H,20-24H2
InChIKeyKEXUFCCSDPRHFS-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.30
Rot. Bonds3

About 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (PubChem CID 167268466) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine].

Molecular Properties

Compound Name7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
PubChem CID167268466
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1cnc2c(c1)-c1ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-3-12-33-28(8-1)10-5-14-37(33)42-46-41(47-43(48-42)38-15-6-11-29-9-2-4-13-34(29)38)30-17-18-35-36-16-7-19-45-40(36)44(39(35)25-30)31-21-26-20-27(23-31)24-32(44)22-26/h1-19,25-27,31-32H,20-24H2
InChIKeyKEXUFCCSDPRHFS-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-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268524
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
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
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-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353713
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018110

Frequently Asked Questions

What is the IUPAC name of 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The IUPAC name of 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (CID 167268466) is 7'-(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 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The canonical SMILES for 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is c1cnc2c(c1)-c1ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The InChIKey is KEXUFCCSDPRHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-3-12-33-28(8-1)10-5-14-37(33)42-46-41(47-43(48-42)38-15-6-11-29-9-2-4-13-34(29)38)30-17-18-35-36-16-7-19-45-40(36)44(39(35)25-30)31-21-26-20-27(23-31)24-32(44)22-26/h1-19,25-27,31-32H,20-24H2.
What are the key properties of 7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
7'-(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 7'-(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 167268466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).