3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile

C52H42N2 — CID 168798686

IUPAC3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile
SMILESC=C/C=C(\C=C)c1cc(-c2cccc(-c3ccc4c(c3)C3(c5c(-c6cccc(C#N)c6)cccc5-4)C4CC5CC(C4)CC3C5)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H42N2/c1-3-11-36(4-2)49-30-42(31-50(54-49)37-13-6-5-7-14-37)39-16-9-15-38(28-39)40-20-21-46-47-19-10-18-45(41-17-8-12-33(23-41)32-53)51(47)52(48(46)29-40)43-24-34-22-35(26-43)27-44(52)25-34/h3-21,23,28-31,34-35,43-44H,1-2,22,24-27H2/b36-11+
InChIKeyJGGSQPFYQUXXBY-AVYBEWNYSA-N
MW694.92 g/mol
LogP13.10
Rot. Bonds7

About 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile

3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile (PubChem CID 168798686) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile.

Molecular Properties

Compound Name3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile
PubChem CID168798686
Molecular FormulaC52H42N2
Molecular Weight694.92 g/mol
Exact Mass694.33
IUPAC Name3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile
SMILESC=C/C=C(\C=C)c1cc(-c2cccc(-c3ccc4c(c3)C3(c5c(-c6cccc(C#N)c6)cccc5-4)C4CC5CC(C4)CC3C5)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C52H42N2/c1-3-11-36(4-2)49-30-42(31-50(54-49)37-13-6-5-7-14-37)39-16-9-15-38(28-39)40-20-21-46-47-19-10-18-45(41-17-8-12-33(23-41)32-53)51(47)52(48(46)29-40)43-24-34-22-35(26-43)27-44(52)25-34/h3-21,23,28-31,34-35,43-44H,1-2,22,24-27H2/b36-11+
InChIKeyJGGSQPFYQUXXBY-AVYBEWNYSA-N
XLogP13.10
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-carbonitrile
CID 168798424
2-[3-methyl-5-(7'-phenylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenylpyridine
CID 164811683
4-[7'-[4-(2-naphthalen-1-yl-6-phenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798705
4-[7'-(2,6-diphenyl-4-pyridinyl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798658
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798695
4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798490
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798698
3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
CID 168798544
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798437

Frequently Asked Questions

What is the IUPAC name of 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile?
The IUPAC name of 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile (CID 168798686) is 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile.
What is the SMILES notation for 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile?
The canonical SMILES for 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile is C=C/C=C(\C=C)c1cc(-c2cccc(-c3ccc4c(c3)C3(c5c(-c6cccc(C#N)c6)cccc5-4)C4CC5CC(C4)CC3C5)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile?
The InChIKey is JGGSQPFYQUXXBY-AVYBEWNYSA-N. The full InChI is InChI=1S/C52H42N2/c1-3-11-36(4-2)49-30-42(31-50(54-49)37-13-6-5-7-14-37)39-16-9-15-38(28-39)40-20-21-46-47-19-10-18-45(41-17-8-12-33(23-41)32-53)51(47)52(48(46)29-40)43-24-34-22-35(26-43)27-44(52)25-34/h3-21,23,28-31,34-35,43-44H,1-2,22,24-27H2/b36-11+.
What are the key properties of 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile?
3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile has a molecular weight of 694.92 g/mol, XLogP of 13.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7'-[3-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]benzonitrile is sourced from PubChem (CID 168798686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).