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

C54H40N4 — CID 168798741

IUPAC2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2cccc3c2-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c2C32C3CC4CC(C3)CC2C4)c2ccccc12
InChIInChI=1S/C54H40N4/c1-55-48-27-26-43(42-16-8-9-17-44(42)48)45-19-11-21-47-49(45)46-20-10-18-41(50(46)54(47)39-29-33-28-34(31-39)32-40(54)30-33)35-22-24-38(25-23-35)53-57-51(36-12-4-2-5-13-36)56-52(58-53)37-14-6-3-7-15-37/h2-27,33-34,39-40H,28-32H2
InChIKeyXYRMNIMNERAYPY-UHFFFAOYSA-N
MW744.94 g/mol
LogP13.63
Rot. Bonds5

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

2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168798741) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID168798741
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2cccc3c2-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c2C32C3CC4CC(C3)CC2C4)c2ccccc12
InChIInChI=1S/C54H40N4/c1-55-48-27-26-43(42-16-8-9-17-44(42)48)45-19-11-21-47-49(45)46-20-10-18-41(50(46)54(47)39-29-33-28-34(31-39)32-40(54)30-33)35-22-24-38(25-23-35)53-57-51(36-12-4-2-5-13-36)56-52(58-53)37-14-6-3-7-15-37/h2-27,33-34,39-40H,28-32H2
InChIKeyXYRMNIMNERAYPY-UHFFFAOYSA-N
XLogP13.63
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 513.63
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'-isocyanospiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168798443
2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 168798709
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-(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-[7'-(2-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 168798452
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965
2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176793774
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176795363
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 164819071
2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176795139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 168798741) is 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc3c2-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c2C32C3CC4CC(C3)CC2C4)c2ccccc12.
What is the InChIKey of 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is XYRMNIMNERAYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-55-48-27-26-43(42-16-8-9-17-44(42)48)45-19-11-21-47-49(45)46-20-10-18-41(50(46)54(47)39-29-33-28-34(31-39)32-40(54)30-33)35-22-24-38(25-23-35)53-57-51(36-12-4-2-5-13-36)56-52(58-53)37-14-6-3-7-15-37/h2-27,33-34,39-40H,28-32H2.
What are the key properties of 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 744.94 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5'-(4-isocyanonaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168798741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).