2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine

C58H45N3 — CID 166018058

IUPAC2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3C3(c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc42)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C58H45N3/c1-3-19-42(20-4-1)57(43-21-5-2-6-22-43)50-27-11-12-28-51(50)58(44-32-37-31-38(34-44)35-45(58)33-37)52-30-29-41(36-53(52)57)54-59-55(48-25-13-17-39-15-7-9-23-46(39)48)61-56(60-54)49-26-14-18-40-16-8-10-24-47(40)49/h1-30,36-38,44-45H,31-35H2
InChIKeyLTGSIYWVLHKZJR-UHFFFAOYSA-N
MW784.02 g/mol
LogP13.62
Rot. Bonds5

About 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 166018058) has the molecular formula C58H45N3 and a molecular weight of 784.02 g/mol. Its IUPAC name is 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
PubChem CID166018058
Molecular FormulaC58H45N3
Molecular Weight784.02 g/mol
Exact Mass783.36
IUPAC Name2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3C3(c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc42)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C58H45N3/c1-3-19-42(20-4-1)57(43-21-5-2-6-22-43)50-27-11-12-28-51(50)58(44-32-37-31-38(34-44)35-45(58)33-37)52-30-29-41(36-53(52)57)54-59-55(48-25-13-17-39-15-7-9-23-46(39)48)61-56(60-54)49-26-14-18-40-16-8-10-24-47(40)49/h1-30,36-38,44-45H,31-35H2
InChIKeyLTGSIYWVLHKZJR-UHFFFAOYSA-N
XLogP13.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.02
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166017794
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
2-[4-(3,5-diphenylphenyl)phenyl]-4-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 166018192
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018110
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
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
CID 146495903
CID 146495903
7'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268466
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884

Frequently Asked Questions

What is the IUPAC name of 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The IUPAC name of 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 166018058) is 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is c1ccc(C2(c3ccccc3)c3ccccc3C3(c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc42)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The InChIKey is LTGSIYWVLHKZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3/c1-3-19-42(20-4-1)57(43-21-5-2-6-22-43)50-27-11-12-28-51(50)58(44-32-37-31-38(34-44)35-45(58)33-37)52-30-29-41(36-53(52)57)54-59-55(48-25-13-17-39-15-7-9-23-46(39)48)61-56(60-54)49-26-14-18-40-16-8-10-24-47(40)49/h1-30,36-38,44-45H,31-35H2.
What are the key properties of 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 784.02 g/mol, XLogP of 13.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 166018058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).