8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

C54H40N4O — CID 167270009

IUPAC8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc5c4C4(c6ncccc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1
InChIInChI=1S/C54H40N4O/c1-3-12-34(13-4-1)36-29-37(35-14-5-2-6-15-35)31-38(30-36)51-56-52(58-53(57-51)46-20-10-18-43-41-16-7-8-22-47(41)59-49(43)46)45-19-9-17-42-44-21-11-23-55-50(44)54(48(42)45)39-25-32-24-33(27-39)28-40(54)26-32/h1-23,29-33,39-40H,24-28H2
InChIKeyNNHJCAIKFGLYTQ-UHFFFAOYSA-N
MW760.94 g/mol
LogP13.22
Rot. Bonds5

About 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]

8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (PubChem CID 167270009) has the molecular formula C54H40N4O and a molecular weight of 760.94 g/mol. Its IUPAC name is 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine].

Molecular Properties

Compound Name8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
PubChem CID167270009
Molecular FormulaC54H40N4O
Molecular Weight760.94 g/mol
Exact Mass760.32
IUPAC Name8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc5c4C4(c6ncccc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1
InChIInChI=1S/C54H40N4O/c1-3-12-34(13-4-1)36-29-37(35-14-5-2-6-15-35)31-38(30-36)51-56-52(58-53(57-51)46-20-10-18-43-41-16-7-8-22-47(41)59-49(43)46)45-19-9-17-42-44-21-11-23-55-50(44)54(48(42)45)39-25-32-24-33(27-39)28-40(54)26-32/h1-23,29-33,39-40H,24-28H2
InChIKeyNNHJCAIKFGLYTQ-UHFFFAOYSA-N
XLogP13.22
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-1'-yl-1,3,5-triazine
CID 156561204
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 139441684
4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]
CID 167270023
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170186979
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017896
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353713
2,4-di(dibenzofuran-4-yl)-6-[2,4-diphenyl-6-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 167348909
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164723679
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-1,3,5-triazine
CID 153288093
2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
CID 168803641

Frequently Asked Questions

What is the IUPAC name of 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The IUPAC name of 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] (CID 167270009) is 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine].
What is the SMILES notation for 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The canonical SMILES for 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc5c4C4(c6ncccc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1.
What is the InChIKey of 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
The InChIKey is NNHJCAIKFGLYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4O/c1-3-12-34(13-4-1)36-29-37(35-14-5-2-6-15-35)31-38(30-36)51-56-52(58-53(57-51)46-20-10-18-43-41-16-7-8-22-47(41)59-49(43)46)45-19-9-17-42-44-21-11-23-55-50(44)54(48(42)45)39-25-32-24-33(27-39)28-40(54)26-32/h1-23,29-33,39-40H,24-28H2.
What are the key properties of 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine]?
8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] has a molecular weight of 760.94 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[4-dibenzofuran-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 167270009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).