2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine

C53H41N3O — CID 166017792

IUPAC2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5C65C6CC7CC(C6)CC5C7)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C53H41N3O/c1-3-11-35(12-4-1)36-19-21-38(22-20-36)51-54-50(37-13-5-2-6-14-37)55-52(56-51)45-25-24-42(43-15-7-8-16-44(43)45)39-23-26-47-49(32-39)57-48-18-10-9-17-46(48)53(47)40-28-33-27-34(30-40)31-41(53)29-33/h1-26,32-34,40-41H,27-31H2
InChIKeyDOKHGGGHLWYWQQ-UHFFFAOYSA-N
MW735.93 g/mol
LogP13.21
Rot. Bonds5

About 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 166017792) has the molecular formula C53H41N3O and a molecular weight of 735.93 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
PubChem CID166017792
Molecular FormulaC53H41N3O
Molecular Weight735.93 g/mol
Exact Mass735.32
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5C65C6CC7CC(C6)CC5C7)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C53H41N3O/c1-3-11-35(12-4-1)36-19-21-38(22-20-36)51-54-50(37-13-5-2-6-14-37)55-52(56-51)45-25-24-42(43-15-7-8-16-44(43)45)39-23-26-47-49(32-39)57-48-18-10-9-17-46(48)53(47)40-28-33-27-34(30-40)31-41(53)29-33/h1-26,32-34,40-41H,27-31H2
InChIKeyDOKHGGGHLWYWQQ-UHFFFAOYSA-N
XLogP13.21
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017992
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,9'-xanthene]-2'-yl-1,3,5-triazine
CID 166017775
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017896
2-(4-dibenzofuran-2-ylphenyl)-4-[4-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166017816
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166017806
10-phenyl-3-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]spiro[acridine-9,2'-adamantane]
CID 166017943
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
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-[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
10-phenyl-2-[4-[3-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[acridine-9,2'-adamantane]
CID 166018119
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine (CID 166017792) is 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)Oc5ccccc5C65C6CC7CC(C6)CC5C7)c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is DOKHGGGHLWYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N3O/c1-3-11-35(12-4-1)36-19-21-38(22-20-36)51-54-50(37-13-5-2-6-14-37)55-52(56-51)45-25-24-42(43-15-7-8-16-44(43)45)39-23-26-47-49(32-39)57-48-18-10-9-17-46(48)53(47)40-28-33-27-34(30-40)31-41(53)29-33/h1-26,32-34,40-41H,27-31H2.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 735.93 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 166017792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).