3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile

C51H38N4 — CID 168807921

IUPAC3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21c2ccccc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C51H38N4/c52-30-31-18-20-44-41(25-31)39-15-9-16-40(49-54-47(35-10-3-1-4-11-35)53-48(55-49)36-12-5-2-6-13-36)46(39)51(44)43-17-8-7-14-38(43)42-26-37(19-21-45(42)51)50-27-32-22-33(28-50)24-34(23-32)29-50/h1-21,25-26,32-34H,22-24,27-29H2
InChIKeyLTKUPCWZPXYWHS-UHFFFAOYSA-N
MW706.89 g/mol
LogP11.56
Rot. Bonds4

About 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile

3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile (PubChem CID 168807921) has the molecular formula C51H38N4 and a molecular weight of 706.89 g/mol. Its IUPAC name is 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile.

Molecular Properties

Compound Name3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile
PubChem CID168807921
Molecular FormulaC51H38N4
Molecular Weight706.89 g/mol
Exact Mass706.31
IUPAC Name3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21c2ccccc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C51H38N4/c52-30-31-18-20-44-41(25-31)39-15-9-16-40(49-54-47(35-10-3-1-4-11-35)53-48(55-49)36-12-5-2-6-13-36)46(39)51(44)43-17-8-7-14-38(43)42-26-37(19-21-45(42)51)50-27-32-22-33(28-50)24-34(23-32)29-50/h1-21,25-26,32-34H,22-24,27-29H2
InChIKeyLTKUPCWZPXYWHS-UHFFFAOYSA-N
XLogP11.56
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807913
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077699
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798674
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 168808397
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
CID 168808081

Frequently Asked Questions

What is the IUPAC name of 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile?
The IUPAC name of 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile (CID 168807921) is 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile.
What is the SMILES notation for 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile?
The canonical SMILES for 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile is N#Cc1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21c2ccccc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile?
The InChIKey is LTKUPCWZPXYWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N4/c52-30-31-18-20-44-41(25-31)39-15-9-16-40(49-54-47(35-10-3-1-4-11-35)53-48(55-49)36-12-5-2-6-13-36)46(39)51(44)43-17-8-7-14-38(43)42-26-37(19-21-45(42)51)50-27-32-22-33(28-50)24-34(23-32)29-50/h1-21,25-26,32-34H,22-24,27-29H2.
What are the key properties of 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile?
3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile has a molecular weight of 706.89 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile is sourced from PubChem (CID 168807921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).