8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile

C42H32N4 — CID 168798674

IUPAC8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H32N4/c43-24-25-13-16-37-36(22-25)34-11-6-12-35(38(34)42(37)32-18-26-17-27(20-32)21-33(42)19-26)41-45-39(29-8-2-1-3-9-29)44-40(46-41)31-15-14-28-7-4-5-10-30(28)23-31/h1-16,22-23,26-27,32-33H,17-21H2
InChIKeyYAVNBTZGKDVRAP-UHFFFAOYSA-N
MW592.75 g/mol
LogP9.62
Rot. Bonds3

About 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile

8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile (PubChem CID 168798674) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile.

Molecular Properties

Compound Name8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
PubChem CID168798674
Molecular FormulaC42H32N4
Molecular Weight592.75 g/mol
Exact Mass592.26
IUPAC Name8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H32N4/c43-24-25-13-16-37-36(22-25)34-11-6-12-35(38(34)42(37)32-18-26-17-27(20-32)21-33(42)19-26)41-45-39(29-8-2-1-3-9-29)44-40(46-41)31-15-14-28-7-4-5-10-30(28)23-31/h1-16,22-23,26-27,32-33H,17-21H2
InChIKeyYAVNBTZGKDVRAP-UHFFFAOYSA-N
XLogP9.62
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798451
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-naphthalen-2-yl-4-phenyl-6-[2-(2-spiro[adamantane-2,11'-benzo[a]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353731
2,4-diphenyl-6-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-yl-1,3,5-triazine
CID 167353589
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-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353616
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624

Frequently Asked Questions

What is the IUPAC name of 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
The IUPAC name of 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile (CID 168798674) is 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile.
What is the SMILES notation for 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
The canonical SMILES for 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
The InChIKey is YAVNBTZGKDVRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4/c43-24-25-13-16-37-36(22-25)34-11-6-12-35(38(34)42(37)32-18-26-17-27(20-32)21-33(42)19-26)41-45-39(29-8-2-1-3-9-29)44-40(46-41)31-15-14-28-7-4-5-10-30(28)23-31/h1-16,22-23,26-27,32-33H,17-21H2.
What are the key properties of 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile has a molecular weight of 592.75 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 168798674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).