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

C44H34N4 — CID 168798443

IUPAC2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2c1-c1cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-45-38-17-9-16-37-39(38)36-15-8-14-35(40(36)44(37)33-23-27-22-28(25-33)26-34(44)24-27)29-18-20-32(21-19-29)43-47-41(30-10-4-2-5-11-30)46-42(48-43)31-12-6-3-7-13-31/h2-21,27-28,33-34H,22-26H2
InChIKeyYVQMHFGHWQYQOU-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.81
Rot. Bonds4

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

2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168798443) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID168798443
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2c1-c1cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c1-45-38-17-9-16-37-39(38)36-15-8-14-35(40(36)44(37)33-23-27-22-28(25-33)26-34(44)24-27)29-18-20-32(21-19-29)43-47-41(30-10-4-2-5-11-30)46-42(48-43)31-12-6-3-7-13-31/h2-21,27-28,33-34H,22-26H2
InChIKeyYVQMHFGHWQYQOU-UHFFFAOYSA-N
XLogP10.81
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168798741
2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819010
2-[7'-(2-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 168798452
2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 168798709
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2-[3-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168798631
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440618
2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 162775951
2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171441009
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268499

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 168798443) is 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YVQMHFGHWQYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-45-38-17-9-16-37-39(38)36-15-8-14-35(40(36)44(37)33-23-27-22-28(25-33)26-34(44)24-27)29-18-20-32(21-19-29)43-47-41(30-10-4-2-5-11-30)46-42(48-43)31-12-6-3-7-13-31/h2-21,27-28,33-34H,22-26H2.
What are the key properties of 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 618.78 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168798443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).