2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C50H43N3 — CID 166017797

IUPAC2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C50H43N3/c1-49(2)42-20-8-9-21-43(42)50(38-25-31-24-32(27-38)28-39(50)26-31)44-23-22-36(30-45(44)49)35-16-10-17-37(29-35)47-51-46(34-13-4-3-5-14-34)52-48(53-47)41-19-11-15-33-12-6-7-18-40(33)41/h3-23,29-32,38-39H,24-28H2,1-2H3
InChIKeyCBWVMIGXKDZWGF-UHFFFAOYSA-N
MW685.92 g/mol
LogP12.07
Rot. Bonds4

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

2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 166017797) has the molecular formula C50H43N3 and a molecular weight of 685.92 g/mol. Its IUPAC name is 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
PubChem CID166017797
Molecular FormulaC50H43N3
Molecular Weight685.92 g/mol
Exact Mass685.35
IUPAC Name2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C50H43N3/c1-49(2)42-20-8-9-21-43(42)50(38-25-31-24-32(27-38)28-39(50)26-31)44-23-22-36(30-45(44)49)35-16-10-17-37(29-35)47-51-46(34-13-4-3-5-14-34)52-48(53-47)41-19-11-15-33-12-6-7-18-40(33)41/h3-23,29-32,38-39H,24-28H2,1-2H3
InChIKeyCBWVMIGXKDZWGF-UHFFFAOYSA-N
XLogP12.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
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
2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166017952
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
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 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 166017797) is 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)c4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is CBWVMIGXKDZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N3/c1-49(2)42-20-8-9-21-43(42)50(38-25-31-24-32(27-38)28-39(50)26-31)44-23-22-36(30-45(44)49)35-16-10-17-37(29-35)47-51-46(34-13-4-3-5-14-34)52-48(53-47)41-19-11-15-33-12-6-7-18-40(33)41/h3-23,29-32,38-39H,24-28H2,1-2H3.
What are the key properties of 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 685.92 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166017797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).