2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine

C44H27N5 — CID 58233247

IUPAC2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C)ccc4-c4ccc(C)cc43)n2)cc1
InChIInChI=1S/C44H27N5/c1-26-9-20-34-35-21-10-27(2)24-39(35)44(38(34)23-26)37-8-6-5-7-33(37)36-22-15-30(25-40(36)44)43-48-41(28-11-16-31(45-3)17-12-28)47-42(49-43)29-13-18-32(46-4)19-14-29/h5-25H,1-2H3
InChIKeyMEDFHQHEOWFPRQ-UHFFFAOYSA-N
MW625.74 g/mol
LogP10.93
Rot. Bonds3

About 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine

2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine (PubChem CID 58233247) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
PubChem CID58233247
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C)ccc4-c4ccc(C)cc43)n2)cc1
InChIInChI=1S/C44H27N5/c1-26-9-20-34-35-21-10-27(2)24-39(35)44(38(34)23-26)37-8-6-5-7-33(37)36-22-15-30(25-40(36)44)43-48-41(28-11-16-31(45-3)17-12-28)47-42(49-43)29-13-18-32(46-4)19-14-29/h5-25H,1-2H3
InChIKeyMEDFHQHEOWFPRQ-UHFFFAOYSA-N
XLogP10.93
TPSA47.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The IUPAC name of 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine (CID 58233247) is 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C)ccc4-c4ccc(C)cc43)n2)cc1.
What is the InChIKey of 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The InChIKey is MEDFHQHEOWFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-26-9-20-34-35-21-10-27(2)24-39(35)44(38(34)23-26)37-8-6-5-7-33(37)36-22-15-30(25-40(36)44)43-48-41(28-11-16-31(45-3)17-12-28)47-42(49-43)29-13-18-32(46-4)19-14-29/h5-25H,1-2H3.
What are the key properties of 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine has a molecular weight of 625.74 g/mol, XLogP of 10.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-4,6-bis(4-isocyanophenyl)-1,3,5-triazine is sourced from PubChem (CID 58233247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).