2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C40H30N4 — CID 171440471

IUPAC2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21CCCCC1
InChIInChI=1S/C40H30N4/c1-41-34-23-13-22-33-36(34)35-31(20-12-21-32(35)40(33)24-9-4-10-25-40)29-18-11-19-30(26-29)39-43-37(27-14-5-2-6-15-27)42-38(44-39)28-16-7-3-8-17-28/h2-3,5-8,11-23,26H,4,9-10,24-25H2
InChIKeyFVZNSNBNSBWRBC-UHFFFAOYSA-N
MW566.71 g/mol
LogP10.32
Rot. Bonds4

About 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171440471) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID171440471
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21CCCCC1
InChIInChI=1S/C40H30N4/c1-41-34-23-13-22-33-36(34)35-31(20-12-21-32(35)40(33)24-9-4-10-25-40)29-18-11-19-30(26-29)39-43-37(27-14-5-2-6-15-27)42-38(44-39)28-16-7-3-8-17-28/h2-3,5-8,11-23,26H,4,9-10,24-25H2
InChIKeyFVZNSNBNSBWRBC-UHFFFAOYSA-N
XLogP10.32
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440618
2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171441009
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159255528
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160653174
2-phenyl-4-(3-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 159019694
CID 166901869
CID 166901869
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2-phenyl-4-(4-phenylphenyl)-6-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 146352321
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 162137850
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 171440471) is 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21CCCCC1.
What is the InChIKey of 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FVZNSNBNSBWRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-41-34-23-13-22-33-36(34)35-31(20-12-21-32(35)40(33)24-9-4-10-25-40)29-18-11-19-30(26-29)39-43-37(27-14-5-2-6-15-27)42-38(44-39)28-16-7-3-8-17-28/h2-3,5-8,11-23,26H,4,9-10,24-25H2.
What are the key properties of 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 566.71 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171440471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).