2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine

C49H42N4 — CID 168808389

IUPAC2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)ccc3-4)n2)cc1
InChIInChI=1S/C49H42N4/c1-50-40-17-11-36(12-18-40)46-51-45(35-7-3-2-4-8-35)52-47(53-46)38-14-20-42-41-19-13-37(26-43(41)49(44(42)27-38)21-5-6-22-49)34-9-15-39(16-10-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-4,7-20,26-27,31-33H,5-6,21-25,28-30H2
InChIKeyOZWBWBIBYKYAJH-UHFFFAOYSA-N
MW686.90 g/mol
LogP12.40
Rot. Bonds5

About 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine

2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine (PubChem CID 168808389) has the molecular formula C49H42N4 and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
PubChem CID168808389
Molecular FormulaC49H42N4
Molecular Weight686.90 g/mol
Exact Mass686.34
IUPAC Name2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)ccc3-4)n2)cc1
InChIInChI=1S/C49H42N4/c1-50-40-17-11-36(12-18-40)46-51-45(35-7-3-2-4-8-35)52-47(53-46)38-14-20-42-41-19-13-37(26-43(41)49(44(42)27-38)21-5-6-22-49)34-9-15-39(16-10-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-4,7-20,26-27,31-33H,5-6,21-25,28-30H2
InChIKeyOZWBWBIBYKYAJH-UHFFFAOYSA-N
XLogP12.40
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 512.40
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-[3-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171441013
2-[4-[3-(7'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440408
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168807999
2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]
CID 169055143
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
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2-dibenzofuran-2-yl-4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171440768
2-dibenzofuran-2-yl-4-[4-[4-(6'-isocyanospiro[cyclohexane-1,9'-fluorene]-2'-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171440389
4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
CID 168808000

Frequently Asked Questions

What is the IUPAC name of 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine (CID 168808389) is 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)ccc3-4)n2)cc1.
What is the InChIKey of 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is OZWBWBIBYKYAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4/c1-50-40-17-11-36(12-18-40)46-51-45(35-7-3-2-4-8-35)52-47(53-46)38-14-20-42-41-19-13-37(26-43(41)49(44(42)27-38)21-5-6-22-49)34-9-15-39(16-10-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-4,7-20,26-27,31-33H,5-6,21-25,28-30H2.
What are the key properties of 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine?
2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 686.90 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168808389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).