2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine

C53H42N6 — CID 153175333

IUPAC2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccncc6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)cc1
InChIInChI=1S/C53H42N6/c1-32-2-4-35(5-3-32)41-27-42(29-43(28-41)52-58-50(37-12-18-55-19-13-37)57-51(59-52)38-14-20-56-21-15-38)40-6-8-46-47-30-39(36-10-16-54-17-11-36)7-9-48(47)53(49(46)31-40)44-23-33-22-34(25-44)26-45(53)24-33/h2-21,27-31,33-34,44-45H,22-26H2,1H3
InChIKeyWFAXXXUGEZKOEV-UHFFFAOYSA-N
MW762.96 g/mol
LogP12.09
Rot. Bonds6

About 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine

2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine (PubChem CID 153175333) has the molecular formula C53H42N6 and a molecular weight of 762.96 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
PubChem CID153175333
Molecular FormulaC53H42N6
Molecular Weight762.96 g/mol
Exact Mass762.35
IUPAC Name2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccncc6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)cc1
InChIInChI=1S/C53H42N6/c1-32-2-4-35(5-3-32)41-27-42(29-43(28-41)52-58-50(37-12-18-55-19-13-37)57-51(59-52)38-14-20-56-21-15-38)40-6-8-46-47-30-39(36-10-16-54-17-11-36)7-9-48(47)53(49(46)31-40)44-23-33-22-34(25-44)26-45(53)24-33/h2-21,27-31,33-34,44-45H,22-26H2,1H3
InChIKeyWFAXXXUGEZKOEV-UHFFFAOYSA-N
XLogP12.09
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 164811699
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 164811705
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-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674
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;2-[3-[7'-[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;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-[3-(9,9-dimethylfluoren-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-(3-pyridin-3-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine;2-[3-methyl-5-(7'-phenylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenylpyridine;4-[3-methyl-5-(7'-phenylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-methyl-5-(7'-phenylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-methyl-5-(7'-phenylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-6-pyridin-3-yl-4-pyridin-4-ylpyridine;2-[3-(4-naphthalen-2-ylphenyl)-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165012414
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168803912
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
CID 164818888
2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103822

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine?
The IUPAC name of 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine (CID 153175333) is 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine is Cc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccncc6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine?
The InChIKey is WFAXXXUGEZKOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N6/c1-32-2-4-35(5-3-32)41-27-42(29-43(28-41)52-58-50(37-12-18-55-19-13-37)57-51(59-52)38-14-20-56-21-15-38)40-6-8-46-47-30-39(36-10-16-54-17-11-36)7-9-48(47)53(49(46)31-40)44-23-33-22-34(25-44)26-45(53)24-33/h2-21,27-31,33-34,44-45H,22-26H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine?
2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine has a molecular weight of 762.96 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-(6'-pyridin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine is sourced from PubChem (CID 153175333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).